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

C31H38FN3O6S — CID 54636737

IUPACN-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc2ccccc2F)[C@H](C)CO3)c1
InChIInChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-14-13-24(15-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22+,30+/m0/s1
InChIKeyDGPDLCOELUXEAS-IABYTQIASA-N
MW599.73 g/mol
LogP4.64
Rot. Bonds7

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

N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide (PubChem CID 54636737) has the molecular formula C31H38FN3O6S and a molecular weight of 599.73 g/mol. Its IUPAC name is N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide
PubChem CID54636737
Molecular FormulaC31H38FN3O6S
Molecular Weight599.73 g/mol
Exact Mass599.25
IUPAC NameN-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide
SMILESCOc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc2ccccc2F)[C@H](C)CO3)c1
InChIInChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-14-13-24(15-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22+,30+/m0/s1
InChIKeyDGPDLCOELUXEAS-IABYTQIASA-N
XLogP4.64
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.73
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide?
The IUPAC name of N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide (CID 54636737) is N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide is COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(Cc2ccccc2F)[C@H](C)CO3)c1.
What is the InChIKey of N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide?
The InChIKey is DGPDLCOELUXEAS-IABYTQIASA-N. The full InChI is InChI=1S/C31H38FN3O6S/c1-21-17-35(18-23-9-6-7-12-28(23)32)22(2)20-41-29-14-13-24(15-27(29)31(36)34(3)19-30(21)40-5)33-42(37,38)26-11-8-10-25(16-26)39-4/h6-16,21-22,30,33H,17-20H2,1-5H3/t21-,22+,30+/m0/s1.
What are the key properties of N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide?
N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide has a molecular weight of 599.73 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8S)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzenesulfonamide is sourced from PubChem (CID 54636737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).