N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate

C13H21N3O4S — CID 139066606

IUPACN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.O
InChIInChI=1S/C13H19N3O3S.H2O/c1-11(17)14-12-3-5-13(6-4-12)20(18,19)16-9-7-15(2)8-10-16;/h3-6H,7-10H2,1-2H3,(H,14,17);1H2
InChIKeyJPWQMPNACWAPAJ-UHFFFAOYSA-N
MW315.40 g/mol
LogP-0.24
Rot. Bonds3

About N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate (PubChem CID 139066606) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
PubChem CID139066606
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.O
InChIInChI=1S/C13H19N3O3S.H2O/c1-11(17)14-12-3-5-13(6-4-12)20(18,19)16-9-7-15(2)8-10-16;/h3-6H,7-10H2,1-2H3,(H,14,17);1H2
InChIKeyJPWQMPNACWAPAJ-UHFFFAOYSA-N
XLogP-0.24
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
N-[4-(4-thiophen-2-ylsulfonylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 3497946
N-[4-[4-(methylamino)piperidin-1-yl]sulfonylphenyl]acetamide
CID 60819644
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]furan-3-carboxamide
CID 34142457
N-[4-(3-methyl-4-oxoimidazolidin-1-yl)sulfonylphenyl]acetamide
CID 75401190
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-ylbenzamide
CID 17177406
1-(3-acetylphenyl)-3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thiourea;hydrochloride
CID 163329884
2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3158623
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675
(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1247054
4-(chloromethyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 169172264

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate (CID 139066606) is N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1.O.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate?
The InChIKey is JPWQMPNACWAPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S.H2O/c1-11(17)14-12-3-5-13(6-4-12)20(18,19)16-9-7-15(2)8-10-16;/h3-6H,7-10H2,1-2H3,(H,14,17);1H2.
What are the key properties of N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate?
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate has a molecular weight of 315.40 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate is sourced from PubChem (CID 139066606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).