4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

C21H25ClN2O4S — CID 71878902

IUPAC4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)NCc3cccc(CO)c3)ccc2Cl)C1
InChIInChI=1S/C21H25ClN2O4S/c1-15-4-3-9-24(13-15)29(27,28)20-11-18(7-8-19(20)22)21(26)23-12-16-5-2-6-17(10-16)14-25/h2,5-8,10-11,15,25H,3-4,9,12-14H2,1H3,(H,23,26)
InChIKeyYPEOOIMIURLWLS-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.18
Rot. Bonds6

About 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 71878902) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID71878902
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCC1CCCN(S(=O)(=O)c2cc(C(=O)NCc3cccc(CO)c3)ccc2Cl)C1
InChIInChI=1S/C21H25ClN2O4S/c1-15-4-3-9-24(13-15)29(27,28)20-11-18(7-8-19(20)22)21(26)23-12-16-5-2-6-17(10-16)14-25/h2,5-8,10-11,15,25H,3-4,9,12-14H2,1H3,(H,23,26)
InChIKeyYPEOOIMIURLWLS-UHFFFAOYSA-N
XLogP3.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-chloro-3-(3-methylpiperidin-1-yl)sulfonyl-N-[3-oxo-3-(propylamino)propyl]benzamide
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[1-(benzylamino)-1-oxopropan-2-yl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
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4-chloro-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 51889196
4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
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4-chloro-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[2-(prop-2-ynylcarbamoyl)phenyl]benzamide
CID 51960183
3-(azepan-1-ylsulfonyl)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
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4-chloro-3-(3-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 60518959
4-chloro-N-(2,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 71878902) is 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is CC1CCCN(S(=O)(=O)c2cc(C(=O)NCc3cccc(CO)c3)ccc2Cl)C1.
What is the InChIKey of 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is YPEOOIMIURLWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-15-4-3-9-24(13-15)29(27,28)20-11-18(7-8-19(20)22)21(26)23-12-16-5-2-6-17(10-16)14-25/h2,5-8,10-11,15,25H,3-4,9,12-14H2,1H3,(H,23,26).
What are the key properties of 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 436.96 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 71878902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).