N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide

C20H25N4O4S+ — CID 6970253

IUPACN-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1
InChIInChI=1S/C20H24N4O4S/c1-15(25)21-17-5-7-18(8-6-17)22-20(26)16-3-9-19(10-4-16)29(27,28)24-13-11-23(2)12-14-24/h3-10H,11-14H2,1-2H3,(H,21,25)(H,22,26)/p+1
InChIKeyKKKUNWLMZYNDQW-UHFFFAOYSA-O
MW417.51 g/mol
LogP0.42
Rot. Bonds5

About N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide

N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide (PubChem CID 6970253) has the molecular formula C20H25N4O4S+ and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
PubChem CID6970253
Molecular FormulaC20H25N4O4S+
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC NameN-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
SMILESCC(=O)Nc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1
InChIInChI=1S/C20H24N4O4S/c1-15(25)21-17-5-7-18(8-6-17)22-20(26)16-3-9-19(10-4-16)29(27,28)24-13-11-23(2)12-14-24/h3-10H,11-14H2,1-2H3,(H,21,25)(H,22,26)/p+1
InChIKeyKKKUNWLMZYNDQW-UHFFFAOYSA-O
XLogP0.42
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 2712580
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CID 26252425
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(4-acetylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1152899
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
4-(methanesulfonamido)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2976948
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
[4-[(4-morpholin-4-ylsulfonylphenyl)carbamoyl]phenyl] acetate
CID 1164288
ethyl N-[4-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]carbamate
CID 7364113
4-(methanesulfonamido)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2978605
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide?
The IUPAC name of N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide (CID 6970253) is N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide is CC(=O)Nc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide?
The InChIKey is KKKUNWLMZYNDQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N4O4S/c1-15(25)21-17-5-7-18(8-6-17)22-20(26)16-3-9-19(10-4-16)29(27,28)24-13-11-23(2)12-14-24/h3-10H,11-14H2,1-2H3,(H,21,25)(H,22,26)/p+1.
What are the key properties of N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide?
N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide has a molecular weight of 417.51 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-4-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide is sourced from PubChem (CID 6970253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).