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

C23H22N4O2S — CID 31046174

IUPACN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1ccc2ccccc2c1
InChIInChI=1S/C23H22N4O2S/c28-30(29,19-14-13-17-8-3-4-9-18(17)16-19)26-21-11-6-5-10-20(21)23-25-24-22-12-2-1-7-15-27(22)23/h3-6,8-11,13-14,16,26H,1-2,7,12,15H2
InChIKeyWFBKWRDFXIRKKP-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.63
Rot. Bonds4

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

N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide (PubChem CID 31046174) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide
PubChem CID31046174
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide
SMILESO=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1ccc2ccccc2c1
InChIInChI=1S/C23H22N4O2S/c28-30(29,19-14-13-17-8-3-4-9-18(17)16-19)26-21-11-6-5-10-20(21)23-25-24-22-12-2-1-7-15-27(22)23/h3-6,8-11,13-14,16,26H,1-2,7,12,15H2
InChIKeyWFBKWRDFXIRKKP-UHFFFAOYSA-N
XLogP4.63
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.63
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
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-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
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-oxochromene-6-sulfonamide
CID 35536075
N-[2,4-difluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585658
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-N-methylaniline
CID 43142774
3-naphthalen-1-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 140603851
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
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
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 24651103
N-(2-methylphenyl)naphthalene-2-sulfonamide
CID 3308551
3-fluoro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 8505353

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide (CID 31046174) is N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide is O=S(=O)(Nc1ccccc1-c1nnc2n1CCCCC2)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide?
The InChIKey is WFBKWRDFXIRKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c28-30(29,19-14-13-17-8-3-4-9-18(17)16-19)26-21-11-6-5-10-20(21)23-25-24-22-12-2-1-7-15-27(22)23/h3-6,8-11,13-14,16,26H,1-2,7,12,15H2.
What are the key properties of N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide?
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide has a molecular weight of 418.52 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 31046174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).