N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide

C36H49N3O8S2 — CID 44620256

About N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide

N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide (PubChem CID 44620256) has the molecular formula C36H49N3O8S2 and a molecular weight of 715.94 g/mol. Its IUPAC name is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide
• PubChem CID: 44620256
• Molecular Formula: C36H49N3O8S2
• Molecular Weight: 715.94 g/mol
• Exact Mass: 715.30
• IUPAC Name: N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C36H49N3O8S2/c1-25-10-15-31(16-11-25)48(42,43)37-30-14-19-34-33(21-30)36(41)39(28(4)24-40)22-27(3)35(46-20-8-7-9-29(5)47-34)23-38(6)49(44,45)32-17-12-26(2)13-18-32/h10-19,21,27-29,35,37,40H,7-9,20,22-24H2,1-6H3/t27-,28+,29-,35-/m0/s1
• InChIKey: TWITWBWSJUAADS-QWQINHBISA-N
• XLogP: 5.22
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.94
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide?

The IUPAC name of N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide (CID 44620256) is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide.

What is the SMILES notation for N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide?

The canonical SMILES for N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide?

The InChIKey is TWITWBWSJUAADS-QWQINHBISA-N. The full InChI is InChI=1S/C36H49N3O8S2/c1-25-10-15-31(16-11-25)48(42,43)37-30-14-19-34-33(21-30)36(41)39(28(4)24-40)22-27(3)35(46-20-8-7-9-29(5)47-34)23-38(6)49(44,45)32-17-12-26(2)13-18-32/h10-19,21,27-29,35,37,40H,7-9,20,22-24H2,1-6H3/t27-,28+,29-,35-/m0/s1.

What are the key properties of N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide?

N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide has a molecular weight of 715.94 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 44620256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).