4-chloro-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-15-yl]benzenesulfonamide

C23H30ClN3O5S — CID 54633819

IUPAC4-chloro-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-15-yl]benzenesulfonamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@H]1C
InChIInChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m1/s1
InChIKeyJZMVFBXUMGVJNA-ZMPRRUGASA-N
MW496.03 g/mol
LogP3.23
Rot. Bonds4

About 4-chloro-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-15-yl]benzenesulfonamide

4-chloro-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-15-yl]benzenesulfonamide (PubChem CID 54633819) has the molecular formula C23H30ClN3O5S and a molecular weight of 496.03 g/mol. Its IUPAC name is 4-chloro-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-15-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-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-15-yl]benzenesulfonamide
PubChem CID54633819
Molecular FormulaC23H30ClN3O5S
Molecular Weight496.03 g/mol
Exact Mass495.16
IUPAC Name4-chloro-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-15-yl]benzenesulfonamide
SMILESCO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@H]1C
InChIInChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m1/s1
InChIKeyJZMVFBXUMGVJNA-ZMPRRUGASA-N
XLogP3.23
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.03
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-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-15-yl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
CID 54633908
N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
CID 54633913
2-fluoro-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide
CID 54632143
4-methoxy-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]benzenesulfonamide
CID 54632460
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
1-(4-chlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]urea
CID 54635965
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
N-[(4S,7S,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 54635722
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 54635630
N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-1-methylimidazole-4-sulfonamide
CID 54631689
2-chloro-N-[(4R,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 54635220
2-chloro-N-[(4R,7S,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]benzenesulfonamide
CID 54635218

Frequently Asked Questions

What is the IUPAC name of 4-chloro-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-15-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-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-15-yl]benzenesulfonamide (CID 54633819) is 4-chloro-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-15-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-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-15-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-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-15-yl]benzenesulfonamide is CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2OC[C@H](C)NC[C@H]1C.
What is the InChIKey of 4-chloro-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-15-yl]benzenesulfonamide?
The InChIKey is JZMVFBXUMGVJNA-ZMPRRUGASA-N. The full InChI is InChI=1S/C23H30ClN3O5S/c1-15-12-25-16(2)14-32-21-11-18(26-33(29,30)19-8-5-17(24)6-9-19)7-10-20(21)23(28)27(3)13-22(15)31-4/h5-11,15-16,22,25-26H,12-14H2,1-4H3/t15-,16+,22-/m1/s1.
What are the key properties of 4-chloro-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-15-yl]benzenesulfonamide?
4-chloro-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-15-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 4-chloro-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-15-yl]benzenesulfonamide is sourced from PubChem (CID 54633819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).