2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

C25H24ClN5O3S2 — CID 100788288

IUPAC2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCN(c1ccc(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN5O3S2/c1-31(36(33,34)22-13-9-20(26)10-14-22)21-11-7-18(8-12-21)17-23(32)27-15-16-35-25-28-24(29-30-25)19-5-3-2-4-6-19/h2-14H,15-17H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyQBKYLEBSLWIBSG-UHFFFAOYSA-N
MW542.09 g/mol
LogP4.40
Rot. Bonds10

About 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide

2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (PubChem CID 100788288) has the molecular formula C25H24ClN5O3S2 and a molecular weight of 542.09 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
PubChem CID100788288
Molecular FormulaC25H24ClN5O3S2
Molecular Weight542.09 g/mol
Exact Mass541.10
IUPAC Name2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
SMILESCN(c1ccc(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClN5O3S2/c1-31(36(33,34)22-13-9-20(26)10-14-22)21-11-7-18(8-12-21)17-23(32)27-15-16-35-25-28-24(29-30-25)19-5-3-2-4-6-19/h2-14H,15-17H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyQBKYLEBSLWIBSG-UHFFFAOYSA-N
XLogP4.40
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.09
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100790171
2-[benzenesulfonyl(benzyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789656
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
CID 133255226
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791093
2-[ethylsulfonyl(methyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100784702
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795672
2-[benzenesulfonyl(cyclohexyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100789838
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791310
N-(2-benzylsulfanylethyl)-4-[(4-chlorophenyl)sulfonyl-methylamino]benzamide
CID 5025403
2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100796478
2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795005
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 34793854

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The IUPAC name of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide (CID 100788288) is 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The canonical SMILES for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is CN(c1ccc(CC(=O)NCCSc2n[nH]c(-c3ccccc3)n2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
The InChIKey is QBKYLEBSLWIBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S2/c1-31(36(33,34)22-13-9-20(26)10-14-22)21-11-7-18(8-12-21)17-23(32)27-15-16-35-25-28-24(29-30-25)19-5-3-2-4-6-19/h2-14H,15-17H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide?
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide has a molecular weight of 542.09 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide is sourced from PubChem (CID 100788288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).