4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

C16H22N6O3S — CID 122558316

IUPAC4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)NCCn3cncn3)CC2)cc1
InChIInChI=1S/C16H22N6O3S/c1-14-2-4-15(5-3-14)26(24,25)22-10-8-20(9-11-22)16(23)18-6-7-21-13-17-12-19-21/h2-5,12-13H,6-11H2,1H3,(H,18,23)
InChIKeyRAORBXBQJDAZON-UHFFFAOYSA-N
MW378.46 g/mol
LogP0.30
Rot. Bonds5

About 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide

4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide (PubChem CID 122558316) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
PubChem CID122558316
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)NCCn3cncn3)CC2)cc1
InChIInChI=1S/C16H22N6O3S/c1-14-2-4-15(5-3-14)26(24,25)22-10-8-20(9-11-22)16(23)18-6-7-21-13-17-12-19-21/h2-5,12-13H,6-11H2,1H3,(H,18,23)
InChIKeyRAORBXBQJDAZON-UHFFFAOYSA-N
XLogP0.30
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-N-[2-(3-nitro-[1,2,4]triazol-1-yl)-ethyl]-benzenesulfonamide
CID 672003
N-[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3129015
1-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
CID 2237430
N-[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3130273
N-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-4-methyl-N-(1,2,4-triazol-4-yl)benzenesulfonamide
CID 3143102
1-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-3-(1,2,4-triazol-1-yl)butan-1-one
CID 6489217
4-Methyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499838
3,4-Dimethyl-N-(2-[1,2,4]triazol-1-yl-propyl)-benzenesulfonamide
CID 6499840
1-[4-(3,4-Dimethyl-benzenesulfonyl)-piperazin-1-yl]-3-[1,2,4]triazol-1-yl-propan-1-one
CID 6484312
1-[4-(Toluene-4-sulfonyl)-piperazin-1-yl]-3-[1,2,4]triazol-1-yl-butan-1-one
CID 6489218
2-Methyl-3-(1,2,4-triazol-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 6499857
1-[(4-methylphenyl)sulfonyl]-4-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]piperazine
CID 6499858

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide (CID 122558316) is 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCn3cncn3)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide?
The InChIKey is RAORBXBQJDAZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-14-2-4-15(5-3-14)26(24,25)22-10-8-20(9-11-22)16(23)18-6-7-21-13-17-12-19-21/h2-5,12-13H,6-11H2,1H3,(H,18,23).
What are the key properties of 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide?
4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 122558316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).