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

C32H47ClN4O7S — CID 44620585

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

1-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea (PubChem CID 44620585) has the molecular formula C32H47ClN4O7S and a molecular weight of 667.27 g/mol. Its IUPAC name is 1-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea
• PubChem CID: 44620585
• Molecular Formula: C32H47ClN4O7S
• Molecular Weight: 667.27 g/mol
• Exact Mass: 666.29
• IUPAC Name: 1-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C32H47ClN4O7S/c1-21(2)34-32(40)36(6)19-30-22(3)18-37(23(4)20-38)31(39)28-17-26(35-45(41,42)27-13-10-25(33)11-14-27)12-15-29(28)44-24(5)9-7-8-16-43-30/h10-15,17,21-24,30,35,38H,7-9,16,18-20H2,1-6H3,(H,34,40)/t22-,23+,24-,30+/m0/s1
• InChIKey: MENXUWLCIDJULF-WUBQMYJQSA-N
• XLogP: 4.99
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.27
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea (CID 44620585) is 1-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea.

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

The canonical SMILES for 1-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea is CC(C)NC(=O)N(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

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

The InChIKey is MENXUWLCIDJULF-WUBQMYJQSA-N. The full InChI is InChI=1S/C32H47ClN4O7S/c1-21(2)34-32(40)36(6)19-30-22(3)18-37(23(4)20-38)31(39)28-17-26(35-45(41,42)27-13-10-25(33)11-14-27)12-15-29(28)44-24(5)9-7-8-16-43-30/h10-15,17,21-24,30,35,38H,7-9,16,18-20H2,1-6H3,(H,34,40)/t22-,23+,24-,30+/m0/s1.

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

1-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea has a molecular weight of 667.27 g/mol, XLogP of 4.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 44620585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).