N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide

C29H30ClN5O3S2 — CID 5096610

IUPACN-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCC1CCCCN1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1-c1ccccc1
InChIInChI=1S/C29H30ClN5O3S2/c1-2-22-12-8-9-18-34(22)27(36)20-39-29-32-31-28(35(29)23-13-4-3-5-14-23)21-11-10-15-24(19-21)40(37,38)33-26-17-7-6-16-25(26)30/h3-7,10-11,13-17,19,22,33H,2,8-9,12,18,20H2,1H3
InChIKeyWNPUSYNGPHJQBV-UHFFFAOYSA-N
MW596.18 g/mol
LogP6.27
Rot. Bonds9

About N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide

N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 5096610) has the molecular formula C29H30ClN5O3S2 and a molecular weight of 596.18 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID5096610
Molecular FormulaC29H30ClN5O3S2
Molecular Weight596.18 g/mol
Exact Mass595.15
IUPAC NameN-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCC1CCCCN1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1-c1ccccc1
InChIInChI=1S/C29H30ClN5O3S2/c1-2-22-12-8-9-18-34(22)27(36)20-39-29-32-31-28(35(29)23-13-4-3-5-14-23)21-11-10-15-24(19-21)40(37,38)33-26-17-7-6-16-25(26)30/h3-7,10-11,13-17,19,22,33H,2,8-9,12,18,20H2,1H3
InChIKeyWNPUSYNGPHJQBV-UHFFFAOYSA-N
XLogP6.27
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.18
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide 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

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-ethylpiperidin-1-yl]ethanone
CID 41081742
1-(2-ethylpiperidin-1-yl)-2-[[4-(3-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3214620
1-(2-ethylpiperidin-1-yl)-2-[[5-(1H-indol-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 135840928
ethyl 2-[[4-phenyl-5-(3-piperidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2344329
N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220
N-(3-chloro-4-methylphenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23987465
3-[5-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]-N-(2-chlorophenyl)benzenesulfonamide
CID 167959725
1-(2-methyl-2,3-dihydroindol-1-yl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23824097
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7988741
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-3-methylbenzenesulfonamide
CID 112995596
3-[5-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-N,N-diethylbenzenesulfonamide
CID 2376720
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide (CID 5096610) is N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide is CCC1CCCCN1C(=O)CSc1nnc(-c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)n1-c1ccccc1.
What is the InChIKey of N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is WNPUSYNGPHJQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3S2/c1-2-22-12-8-9-18-34(22)27(36)20-39-29-32-31-28(35(29)23-13-4-3-5-14-23)21-11-10-15-24(19-21)40(37,38)33-26-17-7-6-16-25(26)30/h3-7,10-11,13-17,19,22,33H,2,8-9,12,18,20H2,1H3.
What are the key properties of N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide?
N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 596.18 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[5-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 5096610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).