3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide

C28H31ClN4O2S — CID 20968061

IUPAC3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C28H31ClN4O2S/c1-20-6-9-25(10-7-20)36-27-11-8-22(18-26(27)31-21(2)34)28(35)30-12-13-32-14-16-33(17-15-32)24-5-3-4-23(29)19-24/h3-11,18-19H,12-17H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyBSFCOSLIXHXCDM-UHFFFAOYSA-N
MW523.10 g/mol
LogP5.31
Rot. Bonds8

About 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide

3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide (PubChem CID 20968061) has the molecular formula C28H31ClN4O2S and a molecular weight of 523.10 g/mol. Its IUPAC name is 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide
PubChem CID20968061
Molecular FormulaC28H31ClN4O2S
Molecular Weight523.10 g/mol
Exact Mass522.19
IUPAC Name3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide
SMILESCC(=O)Nc1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C28H31ClN4O2S/c1-20-6-9-25(10-7-20)36-27-11-8-22(18-26(27)31-21(2)34)28(35)30-12-13-32-14-16-33(17-15-32)24-5-3-4-23(29)19-24/h3-11,18-19H,12-17H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyBSFCOSLIXHXCDM-UHFFFAOYSA-N
XLogP5.31
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.10
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885244
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 53089588
3-chloro-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266643
2,4-dichloro-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885246
N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 20968001
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]benzamide
CID 30885248
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-3,5-dimethylbenzamide
CID 42267000
N-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]-4-methylsulfonylbenzamide
CID 46462236
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266927
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-5-ethyl-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46255392
(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride
CID 119903725
(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250326

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide?
The IUPAC name of 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide (CID 20968061) is 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide.
What is the SMILES notation for 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide?
The canonical SMILES for 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide is CC(=O)Nc1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)ccc1Sc1ccc(C)cc1.
What is the InChIKey of 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide?
The InChIKey is BSFCOSLIXHXCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2S/c1-20-6-9-25(10-7-20)36-27-11-8-22(18-26(27)31-21(2)34)28(35)30-12-13-32-14-16-33(17-15-32)24-5-3-4-23(29)19-24/h3-11,18-19H,12-17H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide?
3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide has a molecular weight of 523.10 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide is sourced from PubChem (CID 20968061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).