2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

C13H18ClN3O3S — CID 8559994

IUPAC2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)CCl)CC1
InChIInChI=1S/C13H18ClN3O3S/c1-21(19,20)17-8-6-16(7-9-17)12-5-3-2-4-11(12)15-13(18)10-14/h2-5H,6-10H2,1H3,(H,15,18)
InChIKeyLYTBIOWJITZZSF-UHFFFAOYSA-N
MW331.83 g/mol
LogP0.95
Rot. Bonds4

About 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 8559994) has the molecular formula C13H18ClN3O3S and a molecular weight of 331.83 g/mol. Its IUPAC name is 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
PubChem CID8559994
Molecular FormulaC13H18ClN3O3S
Molecular Weight331.83 g/mol
Exact Mass331.08
IUPAC Name2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)CCl)CC1
InChIInChI=1S/C13H18ClN3O3S/c1-21(19,20)17-8-6-16(7-9-17)12-5-3-2-4-11(12)15-13(18)10-14/h2-5H,6-10H2,1H3,(H,15,18)
InChIKeyLYTBIOWJITZZSF-UHFFFAOYSA-N
XLogP0.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 3655401
N-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 71142174
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 979888
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4222932
3-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 3557458
3,4-dichloro-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 5114025
5-(4-chlorophenyl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 3946424
4-bromo-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3363390
(E)-3-(furan-2-yl)-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]prop-2-enamide
CID 6110387
4-methoxy-N-[[2-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3949291
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide
CID 4655333
2-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 4274050

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 8559994) is 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CCl)CC1.
What is the InChIKey of 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is LYTBIOWJITZZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3S/c1-21(19,20)17-8-6-16(7-9-17)12-5-3-2-4-11(12)15-13(18)10-14/h2-5H,6-10H2,1H3,(H,15,18).
What are the key properties of 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 331.83 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 8559994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).