(1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C27H27F3N4O6S — CID 7113931

IUPAC(1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(=O)n2C3)cc(OC)c1
InChIInChI=1S/C27H27F3N4O6S/c1-39-20-10-19(11-21(12-20)40-2)31-26(36)33-13-16-8-17(15-33)24-7-6-23(25(35)34(24)14-16)32-41(37,38)22-5-3-4-18(9-22)27(28,29)30/h3-7,9-12,16-17,32H,8,13-15H2,1-2H3,(H,31,36)/t16-,17+/m0/s1
InChIKeyJERCGROYDIGNDT-DLBZAZTESA-N
MW592.60 g/mol
LogP4.34
Rot. Bonds6

About (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 7113931) has the molecular formula C27H27F3N4O6S and a molecular weight of 592.60 g/mol. Its IUPAC name is (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID7113931
Molecular FormulaC27H27F3N4O6S
Molecular Weight592.60 g/mol
Exact Mass592.16
IUPAC Name(1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCOc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(=O)n2C3)cc(OC)c1
InChIInChI=1S/C27H27F3N4O6S/c1-39-20-10-19(11-21(12-20)40-2)31-26(36)33-13-16-8-17(15-33)24-7-6-23(25(35)34(24)14-16)32-41(37,38)22-5-3-4-18(9-22)27(28,29)30/h3-7,9-12,16-17,32H,8,13-15H2,1-2H3,(H,31,36)/t16-,17+/m0/s1
InChIKeyJERCGROYDIGNDT-DLBZAZTESA-N
XLogP4.34
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

2-oxo-2-[(1R,9S)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 11867160
N-[(1R,9S)-11-acetyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-methoxybenzenesulfonamide
CID 7051360
4-methoxy-N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 78441677
(1R,9R)-N-(4-methoxyphenyl)-6-oxo-5-(propan-2-ylcarbamoylamino)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 11885919
N-(2-methoxyphenyl)-5-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 73133753
N-[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzenesulfonamide
CID 78441676
(1R,9R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 6572011
(1R,9S)-N-(4-methoxyphenyl)-5-(3-methoxypropanoylamino)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162806835
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 3603535
N-[(1R,9S)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-3-fluorobenzenesulfonamide
CID 7051480
N-[4-[[11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]sulfamoyl]phenyl]acetamide
CID 73132482
3-[(1R,9S)-5-[(4-chlorophenyl)sulfonylamino]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]benzoic acid
CID 7113917

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 7113931) is (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1cc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c(=O)n2C3)cc(OC)c1.
What is the InChIKey of (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is JERCGROYDIGNDT-DLBZAZTESA-N. The full InChI is InChI=1S/C27H27F3N4O6S/c1-39-20-10-19(11-21(12-20)40-2)31-26(36)33-13-16-8-17(15-33)24-7-6-23(25(35)34(24)14-16)32-41(37,38)22-5-3-4-18(9-22)27(28,29)30/h3-7,9-12,16-17,32H,8,13-15H2,1-2H3,(H,31,36)/t16-,17+/m0/s1.
What are the key properties of (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 592.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-N-(3,5-dimethoxyphenyl)-6-oxo-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 7113931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).