N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide

C20H21N3O4S — CID 7527140

IUPACN-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)cc1
InChIInChI=1S/C20H21N3O4S/c1-13(24)21-16-5-7-17(8-6-16)22-28(26,27)18-11-14-3-2-10-23-19(25)9-4-15(12-18)20(14)23/h5-8,11-12,22H,2-4,9-10H2,1H3,(H,21,24)
InChIKeyXKYPJLQCOFDJCE-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.67
Rot. Bonds4

About N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide

N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide (PubChem CID 7527140) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
PubChem CID7527140
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)cc1
InChIInChI=1S/C20H21N3O4S/c1-13(24)21-16-5-7-17(8-6-16)22-28(26,27)18-11-14-3-2-10-23-19(25)9-4-15(12-18)20(14)23/h5-8,11-12,22H,2-4,9-10H2,1H3,(H,21,24)
InChIKeyXKYPJLQCOFDJCE-UHFFFAOYSA-N
XLogP2.67
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 22584686
N-(4-acetamidophenyl)-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
CID 16823321
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133
N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527025
4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzamide
CID 7526515
N-(3,5-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527106
4-methyl-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide
CID 7527009
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 16823325
ethyl 4-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)sulfonylamino]benzoate
CID 7526497
N-(4-ethoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526394
7-(4-acetylpiperazin-1-yl)sulfonyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7527021
N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 16823326

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide (CID 7527140) is N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide is CC(=O)Nc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCC(=O)N4CCC3)cc1.
What is the InChIKey of N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide?
The InChIKey is XKYPJLQCOFDJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13(24)21-16-5-7-17(8-6-16)22-28(26,27)18-11-14-3-2-10-23-19(25)9-4-15(12-18)20(14)23/h5-8,11-12,22H,2-4,9-10H2,1H3,(H,21,24).
What are the key properties of N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide?
N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide has a molecular weight of 399.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide is sourced from PubChem (CID 7527140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).