N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C20H23N3O4S — CID 30795599

IUPACN-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H23N3O4S/c1-15(24)16-5-3-7-18(13-16)21-20(25)17-6-4-8-19(14-17)28(26,27)23-11-9-22(2)10-12-23/h3-8,13-14H,9-12H2,1-2H3,(H,21,25)
InChIKeyYZOUHUJJEAVYQP-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.08
Rot. Bonds5

About N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 30795599) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID30795599
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIInChI=1S/C20H23N3O4S/c1-15(24)16-5-3-7-18(13-16)21-20(25)17-6-4-8-19(14-17)28(26,27)23-11-9-22(2)10-12-23/h3-8,13-14H,9-12H2,1-2H3,(H,21,25)
InChIKeyYZOUHUJJEAVYQP-UHFFFAOYSA-N
XLogP2.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
N-(3-iodo-4-methylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 29295525
3-amino-N-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]benzamide;dihydrochloride
CID 119876383
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
CID 163329884
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-chlorophenyl)benzamide
CID 19257247
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 18272693
N-(4-acetamidophenyl)-3-(4-acetylpiperazin-1-yl)sulfonylbenzamide
CID 19257265
N-(4-acetylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081959
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3-methoxyphenyl)benzamide
CID 19257253
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55359411

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 30795599) is N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is YZOUHUJJEAVYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-15(24)16-5-3-7-18(13-16)21-20(25)17-6-4-8-19(14-17)28(26,27)23-11-9-22(2)10-12-23/h3-8,13-14H,9-12H2,1-2H3,(H,21,25).
What are the key properties of N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 401.49 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 30795599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).