4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

C22H25ClN2O3S3 — CID 55387937

IUPAC4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cccc(C4SCCS4)c3)ccc2Cl)C1
InChIInChI=1S/C22H25ClN2O3S3/c1-15-4-3-9-25(14-15)31(27,28)20-13-16(7-8-19(20)23)21(26)24-18-6-2-5-17(12-18)22-29-10-11-30-22/h2,5-8,12-13,15,22H,3-4,9-11,14H2,1H3,(H,24,26)
InChIKeyXJZXHLSPQUXLIE-UHFFFAOYSA-N
MW497.11 g/mol
LogP5.49
Rot. Bonds5

About 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 55387937) has the molecular formula C22H25ClN2O3S3 and a molecular weight of 497.11 g/mol. Its IUPAC name is 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID55387937
Molecular FormulaC22H25ClN2O3S3
Molecular Weight497.11 g/mol
Exact Mass496.07
IUPAC Name4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cccc(C4SCCS4)c3)ccc2Cl)C1
InChIInChI=1S/C22H25ClN2O3S3/c1-15-4-3-9-25(14-15)31(27,28)20-13-16(7-8-19(20)23)21(26)24-18-6-2-5-17(12-18)22-29-10-11-30-22/h2,5-8,12-13,15,22H,3-4,9-11,14H2,1H3,(H,24,26)
InChIKeyXJZXHLSPQUXLIE-UHFFFAOYSA-N
XLogP5.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.11
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 55387937) is 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCN(S(=O)(=O)c2cc(C(=O)Nc3cccc(C4SCCS4)c3)ccc2Cl)C1.
What is the InChIKey of 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is XJZXHLSPQUXLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S3/c1-15-4-3-9-25(14-15)31(27,28)20-13-16(7-8-19(20)23)21(26)24-18-6-2-5-17(12-18)22-29-10-11-30-22/h2,5-8,12-13,15,22H,3-4,9-11,14H2,1H3,(H,24,26).
What are the key properties of 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 497.11 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 55387937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).