(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide

C123H151N9O23S6 — CID 157445903

About (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide

(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide (PubChem CID 157445903) has the molecular formula C123H151N9O23S6 and a molecular weight of 2316.00 g/mol. Its IUPAC name is (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide.

Molecular Properties

• Compound Name: (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
• PubChem CID: 157445903
• Molecular Formula: C123H151N9O23S6
• Molecular Weight: 2316.00 g/mol
• Exact Mass: 2313.92
• IUPAC Name: (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
• SMILES: CC(C)(C)OC(=O)CCCCN(Cc1ccncc1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CCCN(Cc1ccncc1)S(=O)(=O)c1ccc2occc2c1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C)C)S(=O)(=O)c1ccc2occc2c1.CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc2occc2c1.CC[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2occc2c1
• InChI: InChI=1S/C29H31N3O6S2.C24H32N2O4S.C24H31NO4S.C23H28N2O5S.C23H29NO4S/c1-22(2)20-31(39(33,34)26-4-6-28-24(18-26)10-16-37-28)14-3-15-32(21-23-8-12-30-13-9-23)40(35,36)27-5-7-29-25(19-27)11-17-38-29;1-18(2)16-26(31(28,29)21-10-11-24-20(15-21)12-13-30-24)17-23(27)22(25(3)4)14-19-8-6-5-7-9-19;1-4-20(14-19-8-6-5-7-9-19)23(26)17-25(16-18(2)3)30(27,28)22-10-11-24-21(15-22)12-13-29-24;1-23(2,3)30-22(26)6-4-5-14-25(17-18-9-12-24-13-10-18)31(27,28)20-7-8-21-19(16-20)11-15-29-21;1-17(2)14-24-15-22(25)20(12-18-6-4-3-5-7-18)16-29(26,27)21-8-9-23-19(13-21)10-11-28-23/h4-13,16-19,22H,3,14-15,20-21H2,1-2H3;5-13,15,18,22-23,27H,14,16-17H2,1-4H3;5-13,15,18,20,23,26H,4,14,16-17H2,1-3H3;7-13,15-16H,4-6,14,17H2,1-3H3;3-11,13,17,20,22,24-25H,12,14-16H2,1-2H3/t;22-,23+;20-,23+;;20-,22-/m.00.1/s1
• InChIKey: BSFHHOTWVNOPTG-LJUUSNLYSA-N
• XLogP: 22.03
• TPSA: 427.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2316.00
LogP ≤ 5	22.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?

The IUPAC name of (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide (CID 157445903) is (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide.

What is the SMILES notation for (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?

The canonical SMILES for (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide is CC(C)(C)OC(=O)CCCCN(Cc1ccncc1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(CCCN(Cc1ccncc1)S(=O)(=O)c1ccc2occc2c1)S(=O)(=O)c1ccc2occc2c1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C)C)S(=O)(=O)c1ccc2occc2c1.CC(C)CNC[C@@H](O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc2occc2c1.CC[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2occc2c1.

What is the InChIKey of (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?

The InChIKey is BSFHHOTWVNOPTG-LJUUSNLYSA-N. The full InChI is InChI=1S/C29H31N3O6S2.C24H32N2O4S.C24H31NO4S.C23H28N2O5S.C23H29NO4S/c1-22(2)20-31(39(33,34)26-4-6-28-24(18-26)10-16-37-28)14-3-15-32(21-23-8-12-30-13-9-23)40(35,36)27-5-7-29-25(19-27)11-17-38-29;1-18(2)16-26(31(28,29)21-10-11-24-20(15-21)12-13-30-24)17-23(27)22(25(3)4)14-19-8-6-5-7-9-19;1-4-20(14-19-8-6-5-7-9-19)23(26)17-25(16-18(2)3)30(27,28)22-10-11-24-21(15-22)12-13-29-24;1-23(2,3)30-22(26)6-4-5-14-25(17-18-9-12-24-13-10-18)31(27,28)20-7-8-21-19(16-20)11-15-29-21;1-17(2)14-24-15-22(25)20(12-18-6-4-3-5-7-18)16-29(26,27)21-8-9-23-19(13-21)10-11-28-23/h4-13,16-19,22H,3,14-15,20-21H2,1-2H3;5-13,15,18,22-23,27H,14,16-17H2,1-4H3;5-13,15,18,20,23,26H,4,14,16-17H2,1-3H3;7-13,15-16H,4-6,14,17H2,1-3H3;3-11,13,17,20,22,24-25H,12,14-16H2,1-2H3/t;22-,23+;20-,23+;;20-,22-/m.00.1/s1.

What are the key properties of (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide?

(2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide has a molecular weight of 2316.00 g/mol, XLogP of 22.03, 51 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-(1-benzofuran-5-ylsulfonylmethyl)-1-(2-methylpropylamino)-4-phenylbutan-2-ol;N-[3-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]propyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-5-sulfonamide;N-[(2S,3S)-3-benzyl-2-hydroxypentyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide;tert-butyl 5-[1-benzofuran-5-ylsulfonyl(pyridin-4-ylmethyl)amino]pentanoate;N-[(2R,3S)-3-(dimethylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 157445903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).