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

C27H34N4O5S2 — CID 54636677

IUPACN-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C
InChIInChI=1S/C27H34N4O5S2/c1-19-15-31(17-26-28-12-13-37-26)20(2)18-36-24-11-10-21(29-38(33,34)22-8-6-5-7-9-22)14-23(24)27(32)30(3)16-25(19)35-4/h5-14,19-20,25,29H,15-18H2,1-4H3/t19-,20+,25+/m0/s1
InChIKeyORWPQCQXSBIBSN-WZOHSFFVSA-N
MW558.73 g/mol
LogP3.95
Rot. Bonds6

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

N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide (PubChem CID 54636677) has the molecular formula C27H34N4O5S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
PubChem CID54636677
Molecular FormulaC27H34N4O5S2
Molecular Weight558.73 g/mol
Exact Mass558.20
IUPAC NameN-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
SMILESCO[C@@H]1CN(C)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C
InChIInChI=1S/C27H34N4O5S2/c1-19-15-31(17-26-28-12-13-37-26)20(2)18-36-24-11-10-21(29-38(33,34)22-8-6-5-7-9-22)14-23(24)27(32)30(3)16-25(19)35-4/h5-14,19-20,25,29H,15-18H2,1-4H3/t19-,20+,25+/m0/s1
InChIKeyORWPQCQXSBIBSN-WZOHSFFVSA-N
XLogP3.95
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.73
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide
CID 54632438
2,2,2-trifluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
CID 54631372
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide
CID 54636458
N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
CID 54632205
2,2,2-trifluoro-N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]ethanesulfonamide
CID 54636464
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzenesulfonamide
CID 54632726
N-[(4R,7R,8R)-5-[(2,5-difluorophenyl)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-fluorobenzenesulfonamide
CID 54633508
N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]oxane-4-carboxamide
CID 54636406
N-[(4S,7S,8S)-5-[(2,5-difluorophenyl)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-fluorobenzenesulfonamide
CID 54633506
N-[(4S,7R,8S)-5-benzyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
CID 54634639
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
N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]propanamide
CID 54632736

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?
The IUPAC name of N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide (CID 54636677) is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide.
What is the SMILES notation for N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?
The canonical SMILES for N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-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)c3ccccc3)ccc2OC[C@@H](C)N(Cc2nccs2)C[C@@H]1C.
What is the InChIKey of N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?
The InChIKey is ORWPQCQXSBIBSN-WZOHSFFVSA-N. The full InChI is InChI=1S/C27H34N4O5S2/c1-19-15-31(17-26-28-12-13-37-26)20(2)18-36-24-11-10-21(29-38(33,34)22-8-6-5-7-9-22)14-23(24)27(32)30(3)16-25(19)35-4/h5-14,19-20,25,29H,15-18H2,1-4H3/t19-,20+,25+/m0/s1.
What are the key properties of N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide?
N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide has a molecular weight of 558.73 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1,3-thiazol-2-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide is sourced from PubChem (CID 54636677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).