(2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide

C29H36N4O4S2 — CID 11879785

IUPAC(2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NS(=O)(=O)c4cccc5cccnc45)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C29H36N4O4S2/c1-6-15-33(5)27(35)17(2)20-12-13-29(4)16-21-24(18(3)23(29)26(20)34)31-28(38-21)32-39(36,37)22-11-7-9-19-10-8-14-30-25(19)22/h6-11,14,17-18,20,23,26,34H,1,12-13,15-16H2,2-5H3,(H,31,32)/t17-,18-,20-,23+,26-,29+/m0/s1
InChIKeyYKFFDFSWMBNLIJ-VKLDIIIASA-N
MW568.77 g/mol
LogP4.83
Rot. Bonds7

About (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide

(2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (PubChem CID 11879785) has the molecular formula C29H36N4O4S2 and a molecular weight of 568.77 g/mol. Its IUPAC name is (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
PubChem CID11879785
Molecular FormulaC29H36N4O4S2
Molecular Weight568.77 g/mol
Exact Mass568.22
IUPAC Name(2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide
SMILESC=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NS(=O)(=O)c4cccc5cccnc45)nc3[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C29H36N4O4S2/c1-6-15-33(5)27(35)17(2)20-12-13-29(4)16-21-24(18(3)23(29)26(20)34)31-28(38-21)32-39(36,37)22-11-7-9-19-10-8-14-30-25(19)22/h6-11,14,17-18,20,23,26,34H,1,12-13,15-16H2,2-5H3,(H,31,32)/t17-,18-,20-,23+,26-,29+/m0/s1
InChIKeyYKFFDFSWMBNLIJ-VKLDIIIASA-N
XLogP4.83
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.77
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide (CID 11879785) is (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NS(=O)(=O)c4cccc5cccnc45)nc3[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
The InChIKey is YKFFDFSWMBNLIJ-VKLDIIIASA-N. The full InChI is InChI=1S/C29H36N4O4S2/c1-6-15-33(5)27(35)17(2)20-12-13-29(4)16-21-24(18(3)23(29)26(20)34)31-28(38-21)32-39(36,37)22-11-7-9-19-10-8-14-30-25(19)22/h6-11,14,17-18,20,23,26,34H,1,12-13,15-16H2,2-5H3,(H,31,32)/t17-,18-,20-,23+,26-,29+/m0/s1.
What are the key properties of (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide?
(2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide has a molecular weight of 568.77 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-2-(quinolin-8-ylsulfonylamino)-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-6-yl]-N-methyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 11879785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).