4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C20H24ClN3O3S — CID 99969266

IUPAC4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H24ClN3O3S/c1-15-4-3-5-16(12-15)14-22-20(25)17-6-7-18(21)19(13-17)28(26,27)24-10-8-23(2)9-11-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25)
InChIKeyBUBCHLOYLYRJIP-UHFFFAOYSA-N
MW421.95 g/mol
LogP2.51
Rot. Bonds5

About 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 99969266) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID99969266
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H24ClN3O3S/c1-15-4-3-5-16(12-15)14-22-20(25)17-6-7-18(21)19(13-17)28(26,27)24-10-8-23(2)9-11-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25)
InChIKeyBUBCHLOYLYRJIP-UHFFFAOYSA-N
XLogP2.51
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875478
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-propylbenzamide
CID 70702635
3,4-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 38295590
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-pentylbenzamide
CID 99969242
4-chloro-N-[3-(dimethylamino)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875412
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 71878902
4-chloro-3-(4-methylpiperazin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 99969256
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 5155963
4-chloro-N-[2-(3-methylphenoxy)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17488166
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660
4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 2664064
4-chloro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 56919777

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 99969266) is 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is Cc1cccc(CNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is BUBCHLOYLYRJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-15-4-3-5-16(12-15)14-22-20(25)17-6-7-18(21)19(13-17)28(26,27)24-10-8-23(2)9-11-24/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,25).
What are the key properties of 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 421.95 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 99969266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).