4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide

C20H25ClN2O3S2 — CID 25372449

IUPAC4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccs1
InChIInChI=1S/C20H25ClN2O3S2/c1-14(2)19(17-7-6-12-27-17)22-20(24)15-8-9-16(21)18(13-15)28(25,26)23-10-4-3-5-11-23/h6-9,12-14,19H,3-5,10-11H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyKHFMPMRQGAYOOL-IBGZPJMESA-N
MW441.02 g/mol
LogP4.70
Rot. Bonds6

About 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide

4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 25372449) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID25372449
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC Name4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccs1
InChIInChI=1S/C20H25ClN2O3S2/c1-14(2)19(17-7-6-12-27-17)22-20(24)15-8-9-16(21)18(13-15)28(25,26)23-10-4-3-5-11-23/h6-9,12-14,19H,3-5,10-11H2,1-2H3,(H,22,24)/t19-/m0/s1
InChIKeyKHFMPMRQGAYOOL-IBGZPJMESA-N
XLogP4.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 4806697
4-chloro-N-[(2S)-3-methylbutan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
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N-[1-(1-adamantyl)ethyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 4545371
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]benzamide
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CID 16563708
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26883024
3-(azepan-1-ylsulfonyl)-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-chlorobenzamide
CID 4839302
4-chloro-N-(3-methyl-1-phenylbutyl)-3-piperidin-1-ylsulfonylbenzamide
CID 43876229
4-chloro-N-(1-methoxypropan-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18166551
4-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8733033
3-(azepan-1-ylsulfonyl)-4-chloro-N-[1-(3,4-dimethylphenyl)ethyl]benzamide
CID 132674694
(2S)-2-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4-methylpentanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide (CID 25372449) is 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1)c1cccs1.
What is the InChIKey of 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is KHFMPMRQGAYOOL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-14(2)19(17-7-6-12-27-17)22-20(24)15-8-9-16(21)18(13-15)28(25,26)23-10-4-3-5-11-23/h6-9,12-14,19H,3-5,10-11H2,1-2H3,(H,22,24)/t19-/m0/s1.
What are the key properties of 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide?
4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 441.02 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 25372449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).