N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

C19H29ClN2O4S — CID 78856032

IUPACN-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCCCN(CCO)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C19H29ClN2O4S/c1-3-4-9-21(11-12-23)19(24)16-7-8-17(20)18(13-16)27(25,26)22-10-5-6-15(2)14-22/h7-8,13,15,23H,3-6,9-12,14H2,1-2H3
InChIKeySYXXJZMEDKMJSG-UHFFFAOYSA-N
MW416.97 g/mol
LogP3.00
Rot. Bonds8

About N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 78856032) has the molecular formula C19H29ClN2O4S and a molecular weight of 416.97 g/mol. Its IUPAC name is N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID78856032
Molecular FormulaC19H29ClN2O4S
Molecular Weight416.97 g/mol
Exact Mass416.15
IUPAC NameN-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCCCN(CCO)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC(C)C2)c1
InChIInChI=1S/C19H29ClN2O4S/c1-3-4-9-21(11-12-23)19(24)16-7-8-17(20)18(13-16)27(25,26)22-10-5-6-15(2)14-22/h7-8,13,15,23H,3-6,9-12,14H2,1-2H3
InChIKeySYXXJZMEDKMJSG-UHFFFAOYSA-N
XLogP3.00
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.97
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-4-chloro-N-(2-hydroxyethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 78856093
N,N-dibutyl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2359100
4-chloro-3-(3-methylpiperidin-1-yl)sulfonyl-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953958
4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25247053
4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 40820715
4-chloro-N-methyl-3-[(3R)-3-methylpiperidin-1-yl]sulfonyl-N-[(1S)-1-phenylethyl]benzamide
CID 26686490
[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 3582523
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 71878902
[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 78799951
(4-methoxyphenyl) 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 18207366

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 78856032) is N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is CCCCN(CCO)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC(C)C2)c1.
What is the InChIKey of N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is SYXXJZMEDKMJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2O4S/c1-3-4-9-21(11-12-23)19(24)16-7-8-17(20)18(13-16)27(25,26)22-10-5-6-15(2)14-22/h7-8,13,15,23H,3-6,9-12,14H2,1-2H3.
What are the key properties of N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 416.97 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-N-(2-hydroxyethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 78856032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).