N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide

C20H25ClN3O3S+ — CID 7388131

IUPACN-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-16-7-9-18(10-8-16)28(26,27)24(15-17-5-3-4-6-19(17)21)20(25)23-13-11-22(2)12-14-23/h3-10H,11-15H2,1-2H3/p+1
InChIKeySZCUXFVUMFYSBG-UHFFFAOYSA-O
MW422.96 g/mol
LogP1.79
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide

N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide (PubChem CID 7388131) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide
PubChem CID7388131
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC NameN-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H24ClN3O3S/c1-16-7-9-18(10-8-16)28(26,27)24(15-17-5-3-4-6-19(17)21)20(25)23-13-11-22(2)12-14-23/h3-10H,11-15H2,1-2H3/p+1
InChIKeySZCUXFVUMFYSBG-UHFFFAOYSA-O
XLogP1.79
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 7388130
N-(4-methylphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-1-carboxamide
CID 43995378
2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 4683332
N-[(2-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)-4-methylbenzenesulfonamide
CID 4313389
4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
CID 43995324
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 100556244
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754698
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 28545519
2-[(2-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-hydroxypropanamide
CID 23645796
N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 7457407
N-(2-chlorophenyl)-2-[(2-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069248

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide (CID 7388131) is N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide is Cc1ccc(S(=O)(=O)N(Cc2ccccc2Cl)C(=O)N2CC[NH+](C)CC2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide?
The InChIKey is SZCUXFVUMFYSBG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-16-7-9-18(10-8-16)28(26,27)24(15-17-5-3-4-6-19(17)21)20(25)23-13-11-22(2)12-14-23/h3-10H,11-15H2,1-2H3/p+1.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide?
N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide has a molecular weight of 422.96 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazin-4-ium-1-carboxamide is sourced from PubChem (CID 7388131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).