3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide

C23H30ClN3O5S — CID 54635408

About 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide

3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide (PubChem CID 54635408) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
• PubChem CID: 54635408
• Molecular Formula: C23H30ClN3O5S
• Molecular Weight: 496.03 g/mol
• Exact Mass: 495.16
• IUPAC Name: 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
• SMILES: CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C
• InChI: InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22-/m0/s1
• InChIKey: CMLLQIMEAREFIZ-WCJKSRRJSA-N
• XLogP: 3.23
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.03
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

The IUPAC name of 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide (CID 54635408) is 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide.

What is the SMILES notation for 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

The canonical SMILES for 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide is CO[C@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3cccc(Cl)c3)ccc2OC[C@H](C)NC[C@@H]1C.

What is the InChIKey of 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

The InChIKey is CMLLQIMEAREFIZ-WCJKSRRJSA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-9-8-18(11-20(21)23(28)27(3)13-22(15)31-4)26-33(29,30)19-7-5-6-17(24)10-19/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16-,22-/m0/s1.

What are the key properties of 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?

3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide has a molecular weight of 496.03 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide is sourced from PubChem (CID 54635408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).