4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

C18H27ClN2O3S — CID 40820715

IUPAC4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCCC(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1
InChIInChI=1S/C18H27ClN2O3S/c1-5-18(3,4)20-17(22)14-8-9-15(19)16(11-14)25(23,24)21-10-6-7-13(2)12-21/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyNODPLDQTWKWMRO-ZDUSSCGKSA-N
MW386.95 g/mol
LogP3.68
Rot. Bonds5

About 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 40820715) has the molecular formula C18H27ClN2O3S and a molecular weight of 386.95 g/mol. Its IUPAC name is 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID40820715
Molecular FormulaC18H27ClN2O3S
Molecular Weight386.95 g/mol
Exact Mass386.14
IUPAC Name4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESCCC(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1
InChIInChI=1S/C18H27ClN2O3S/c1-5-18(3,4)20-17(22)14-8-9-15(19)16(11-14)25(23,24)21-10-6-7-13(2)12-21/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,20,22)/t13-/m0/s1
InChIKeyNODPLDQTWKWMRO-ZDUSSCGKSA-N
XLogP3.68
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(cyclopentylmethyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 55612530
4-chloro-3-(3-methylpiperidin-1-yl)sulfonyl-N-[3-oxo-3-(propylamino)propyl]benzamide
CID 55953958
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 16504066
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoate
CID 2609330
4-chloro-N-[[3-(hydroxymethyl)phenyl]methyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 71878902
4-chloro-N-(2,4-difluorophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26359533
4-chloro-N-(2,3-dimethylphenyl)-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 42992443
4-chloro-3-(3-methylpiperidin-1-yl)sulfonyl-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 60518959
N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41080630
[4-chloro-3-(3-methylpiperidin-1-yl)sulfonylphenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 78799951
4-chloro-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43061200
4-chloro-N-(2-methyl-3-nitrophenyl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 26796754

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 40820715) is 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is CCC(C)(C)NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC[C@H](C)C2)c1.
What is the InChIKey of 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is NODPLDQTWKWMRO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H27ClN2O3S/c1-5-18(3,4)20-17(22)14-8-9-15(19)16(11-14)25(23,24)21-10-6-7-13(2)12-21/h8-9,11,13H,5-7,10,12H2,1-4H3,(H,20,22)/t13-/m0/s1.
What are the key properties of 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 386.95 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylbutan-2-yl)-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 40820715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).