2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

C20H21ClN4O2S — CID 32677772

IUPAC2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)c(Cl)c1
InChIInChI=1S/C20H21ClN4O2S/c1-14-10-11-18(16(21)13-14)28(26,27)24-17-8-5-4-7-15(17)20-23-22-19-9-3-2-6-12-25(19)20/h4-5,7-8,10-11,13,24H,2-3,6,9,12H2,1H3
InChIKeyFKAVAZMYQDXJAE-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.43
Rot. Bonds4

About 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide

2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (PubChem CID 32677772) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
PubChem CID32677772
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)c(Cl)c1
InChIInChI=1S/C20H21ClN4O2S/c1-14-10-11-18(16(21)13-14)28(26,27)24-17-8-5-4-7-15(17)20-23-22-19-9-3-2-6-12-25(19)20/h4-5,7-8,10-11,13,24H,2-3,6,9,12H2,1H3
InChIKeyFKAVAZMYQDXJAE-UHFFFAOYSA-N
XLogP4.43
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 31753429
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide
CID 31046174
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,4-dimethylbenzenesulfonamide
CID 37141157
3,4-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 31046200
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline
CID 43142774
2-chloro-N-[2-(methanesulfonamido)phenyl]-4-methylbenzenesulfonamide
CID 39837795
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
4-chloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 2504183
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-propylbenzenesulfonamide
CID 52567203
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
4-(3-chloropropyl)-N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 60621576
2-chloro-4-methyl-N-quinolin-8-ylbenzenesulfonamide
CID 24629216

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide (CID 32677772) is 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc3n2CCCCC3)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
The InChIKey is FKAVAZMYQDXJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-14-10-11-18(16(21)13-14)28(26,27)24-17-8-5-4-7-15(17)20-23-22-19-9-3-2-6-12-25(19)20/h4-5,7-8,10-11,13,24H,2-3,6,9,12H2,1H3.
What are the key properties of 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide?
2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide has a molecular weight of 416.93 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 32677772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).