N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide

C20H25ClN3O3S+ — CID 7457407

IUPACN-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1N(CC(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24ClN3O3S/c1-16-18(21)9-6-10-19(16)24(28(26,27)17-7-4-3-5-8-17)15-20(25)23-13-11-22(2)12-14-23/h3-10H,11-15H2,1-2H3/p+1
InChIKeyIGKINOBOFMSLCL-UHFFFAOYSA-O
MW422.96 g/mol
LogP1.20
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide

N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 7457407) has the molecular formula C20H25ClN3O3S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID7457407
Molecular FormulaC20H25ClN3O3S+
Molecular Weight422.96 g/mol
Exact Mass422.13
IUPAC NameN-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCc1c(Cl)cccc1N(CC(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H24ClN3O3S/c1-16-18(21)9-6-10-19(16)24(28(26,27)17-7-4-3-5-8-17)15-20(25)23-13-11-22(2)12-14-23/h3-10H,11-15H2,1-2H3/p+1
InChIKeyIGKINOBOFMSLCL-UHFFFAOYSA-O
XLogP1.20
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-methylbenzenesulfonamide
CID 53279477
N-(3-chloro-2-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 846774
N-(3-chloro-2-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 1137013
4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2229651
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7448271
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-tert-butylacetamide
CID 4200682
ethyl 1-[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]piperidine-4-carboxylate
CID 2973500
N-(4-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 51343656
2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]-N-(3,4-dichlorophenyl)acetamide
CID 21371863
4-methyl-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2279635
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
CID 50895830
N,N-dibenzyl-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43891702

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide (CID 7457407) is N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide is Cc1c(Cl)cccc1N(CC(=O)N1CC[NH+](C)CC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is IGKINOBOFMSLCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O3S/c1-16-18(21)9-6-10-19(16)24(28(26,27)17-7-4-3-5-8-17)15-20(25)23-13-11-22(2)12-14-23/h3-10H,11-15H2,1-2H3/p+1.
What are the key properties of N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide?
N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 422.96 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 7457407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).