3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide

C20H22ClN5O3S2 — CID 133255226

IUPAC3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
SMILESCS(=O)(=O)NC(CC(=O)NCCSc1n[nH]c(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5O3S2/c1-31(28,29)26-17(14-7-9-16(21)10-8-14)13-18(27)22-11-12-30-20-23-19(24-25-20)15-5-3-2-4-6-15/h2-10,17,26H,11-13H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyLKDOZWJZOOLQLX-UHFFFAOYSA-N
MW480.02 g/mol
LogP3.01
Rot. Bonds10

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

3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide (PubChem CID 133255226) has the molecular formula C20H22ClN5O3S2 and a molecular weight of 480.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
PubChem CID133255226
Molecular FormulaC20H22ClN5O3S2
Molecular Weight480.02 g/mol
Exact Mass479.09
IUPAC Name3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide
SMILESCS(=O)(=O)NC(CC(=O)NCCSc1n[nH]c(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5O3S2/c1-31(28,29)26-17(14-7-9-16(21)10-8-14)13-18(27)22-11-12-30-20-23-19(24-25-20)15-5-3-2-4-6-15/h2-10,17,26H,11-13H2,1H3,(H,22,27)(H,23,24,25)
InChIKeyLKDOZWJZOOLQLX-UHFFFAOYSA-N
XLogP3.01
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 53.01
H-Bond Donors ≤ 53
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-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100788288
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100790171
2-[ethylsulfonyl(methyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100784702
(3S)-N-butyl-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783583
2-[cyclohexyl(methylsulfonyl)amino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100794918
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-phenylpropanamide
CID 133255245
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-methylpropyl)propanamide
CID 133255263
2-[(4-ethoxyphenyl)sulfonyl-ethylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100795672
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
CID 133255364
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 34793854
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]acetamide
CID 100791093

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide (CID 133255226) is 3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide is CS(=O)(=O)NC(CC(=O)NCCSc1n[nH]c(-c2ccccc2)n1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
The InChIKey is LKDOZWJZOOLQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S2/c1-31(28,29)26-17(14-7-9-16(21)10-8-14)13-18(27)22-11-12-30-20-23-19(24-25-20)15-5-3-2-4-6-15/h2-10,17,26H,11-13H2,1H3,(H,22,27)(H,23,24,25).
What are the key properties of 3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide?
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide has a molecular weight of 480.02 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(methanesulfonamido)-N-[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]propanamide is sourced from PubChem (CID 133255226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).