N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide

C19H27N5O3S2 — CID 1441460

IUPACN-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)N3CCCCCC3)n2C)cc1
InChIInChI=1S/C19H27N5O3S2/c1-15-7-9-16(10-8-15)29(26,27)20-13-17-21-22-19(23(17)2)28-14-18(25)24-11-5-3-4-6-12-24/h7-10,20H,3-6,11-14H2,1-2H3
InChIKeyXOEZBYKNWSXEAQ-UHFFFAOYSA-N
MW437.59 g/mol
LogP2.10
Rot. Bonds7

About N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide

N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 1441460) has the molecular formula C19H27N5O3S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID1441460
Molecular FormulaC19H27N5O3S2
Molecular Weight437.59 g/mol
Exact Mass437.16
IUPAC NameN-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)N3CCCCCC3)n2C)cc1
InChIInChI=1S/C19H27N5O3S2/c1-15-7-9-16(10-8-15)29(26,27)20-13-17-21-22-19(23(17)2)28-14-18(25)24-11-5-3-4-6-12-24/h7-10,20H,3-6,11-14H2,1-2H3
InChIKeyXOEZBYKNWSXEAQ-UHFFFAOYSA-N
XLogP2.10
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1441430
1-(azepan-1-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23407474
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
2-[(4-methylphenyl)sulfonylamino]-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 9035264
2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1163679
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1441535
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663
2-[[5-chloro-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 1297782
2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 21370274

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide (CID 1441460) is N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)N3CCCCCC3)n2C)cc1.
What is the InChIKey of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is XOEZBYKNWSXEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S2/c1-15-7-9-16(10-8-15)29(26,27)20-13-17-21-22-19(23(17)2)28-14-18(25)24-11-5-3-4-6-12-24/h7-10,20H,3-6,11-14H2,1-2H3.
What are the key properties of N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide?
N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 437.59 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1441460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).