N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

C21H27N3O3S — CID 99969491

IUPACN-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c1C
InChIInChI=1S/C21H27N3O3S/c1-16-5-4-6-20(17(16)2)22-21(25)19-9-7-18(8-10-19)15-28(26,27)24-13-11-23(3)12-14-24/h4-10H,11-15H2,1-3H3,(H,22,25)
InChIKeyXILYAPIBGVYTAZ-UHFFFAOYSA-N
MW401.53 g/mol
LogP2.63
Rot. Bonds5

About N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide

N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (PubChem CID 99969491) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
PubChem CID99969491
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
SMILESCc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c1C
InChIInChI=1S/C21H27N3O3S/c1-16-5-4-6-20(17(16)2)22-21(25)19-9-7-18(8-10-19)15-28(26,27)24-13-11-23(3)12-14-24/h4-10H,11-15H2,1-3H3,(H,22,25)
InChIKeyXILYAPIBGVYTAZ-UHFFFAOYSA-N
XLogP2.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969463
N-(2-methoxyphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969488
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(2,4,6-trimethylphenyl)benzamide
CID 99969536
N-[1-(2-methylphenoxy)propan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 132673621
4-[(4-methylpiperazin-1-yl)sulfonylmethyl]-N-(4-morpholin-4-ylphenyl)benzamide
CID 100523110
N-[(1R)-1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969605
N-[1-(4-methylphenyl)ethyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 132664899
4-[[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]methyl]-N-(2,3-dimethylphenyl)benzamide
CID 53139572
N-(4-iodo-2-methylphenyl)-4-(piperidin-1-ylsulfonylmethyl)benzamide
CID 46763294
N-[3-(azepan-1-yl)propyl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 99969584
N-[(2R)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396866
N-[(2S)-1-methoxypropan-2-yl]-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide
CID 95396865

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide (CID 99969491) is N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is Cc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
The InChIKey is XILYAPIBGVYTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16-5-4-6-20(17(16)2)22-21(25)19-9-7-18(8-10-19)15-28(26,27)24-13-11-23(3)12-14-24/h4-10H,11-15H2,1-3H3,(H,22,25).
What are the key properties of N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide?
N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide has a molecular weight of 401.53 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-[(4-methylpiperazin-1-yl)sulfonylmethyl]benzamide is sourced from PubChem (CID 99969491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).