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

C29H35N3O6S — CID 54635728

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

N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide (PubChem CID 54635728) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide
• PubChem CID: 54635728
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide
• SMILES: CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@H](C)NC[C@H]1C
• InChI: InChI=1S/C29H35N3O6S/c1-20-17-30-21(2)19-37-27-15-10-22(16-26(27)29(33)32(3)18-28(20)36-4)31-39(34,35)25-13-11-24(12-14-25)38-23-8-6-5-7-9-23/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28-/m1/s1
• InChIKey: KCPRLSUKCCDFES-PHVLTXCSSA-N
• XLogP: 4.37
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide (CID 54635728) is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide.

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

The canonical SMILES for N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide is CO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)ccc2OC[C@H](C)NC[C@H]1C.

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

The InChIKey is KCPRLSUKCCDFES-PHVLTXCSSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-20-17-30-21(2)19-37-27-15-10-22(16-26(27)29(33)32(3)18-28(20)36-4)31-39(34,35)25-13-11-24(12-14-25)38-23-8-6-5-7-9-23/h5-16,20-21,28,30-31H,17-19H2,1-4H3/t20-,21+,28-/m1/s1.

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

N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide has a molecular weight of 553.68 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 54635728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).