1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea

C36H45ClN4O9S — CID 44617309

About 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea

1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea (PubChem CID 44617309) has the molecular formula C36H45ClN4O9S and a molecular weight of 745.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea
• PubChem CID: 44617309
• Molecular Formula: C36H45ClN4O9S
• Molecular Weight: 745.30 g/mol
• Exact Mass: 744.26
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H45ClN4O9S/c1-23-19-41(24(2)21-42)35(43)30-17-27(38-36(44)39-28-11-15-32-33(18-28)49-22-48-32)10-14-31(30)50-25(3)7-5-6-16-47-34(23)20-40(4)51(45,46)29-12-8-26(37)9-13-29/h8-15,17-18,23-25,34,42H,5-7,16,19-22H2,1-4H3,(H2,38,39,44)/t23-,24-,25+,34+/m1/s1
• InChIKey: ADDYGPAEOKVMMA-ZCKQCUHLSA-N
• XLogP: 5.83
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.30
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea (CID 44617309) is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea?

The InChIKey is ADDYGPAEOKVMMA-ZCKQCUHLSA-N. The full InChI is InChI=1S/C36H45ClN4O9S/c1-23-19-41(24(2)21-42)35(43)30-17-27(38-36(44)39-28-11-15-32-33(18-28)49-22-48-32)10-14-31(30)50-25(3)7-5-6-16-47-34(23)20-40(4)51(45,46)29-12-8-26(37)9-13-29/h8-15,17-18,23-25,34,42H,5-7,16,19-22H2,1-4H3,(H2,38,39,44)/t23-,24-,25+,34+/m1/s1.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea?

1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea has a molecular weight of 745.30 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-3-[(3S,9R,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]urea is sourced from PubChem (CID 44617309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).