3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide

C27H30ClN3O3S — CID 91317429

IUPAC3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide
SMILESCc1cc(N2CCC(NC(=O)CC(C)S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)ccn1
InChIInChI=1S/C27H30ClN3O3S/c1-19-17-25(11-14-29-19)31-15-12-24(13-16-31)30-27(32)18-20(2)35(33,34)26-9-5-22(6-10-26)21-3-7-23(28)8-4-21/h3-11,14,17,20,24H,12-13,15-16,18H2,1-2H3,(H,30,32)
InChIKeyNUWGRIZYRGXIBA-UHFFFAOYSA-N
MW512.08 g/mol
LogP5.05
Rot. Bonds7

About 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide

3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide (PubChem CID 91317429) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide
PubChem CID91317429
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC Name3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide
SMILESCc1cc(N2CCC(NC(=O)CC(C)S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)ccn1
InChIInChI=1S/C27H30ClN3O3S/c1-19-17-25(11-14-29-19)31-15-12-24(13-16-31)30-27(32)18-20(2)35(33,34)26-9-5-22(6-10-26)21-3-7-23(28)8-4-21/h3-11,14,17,20,24H,12-13,15-16,18H2,1-2H3,(H,30,32)
InChIKeyNUWGRIZYRGXIBA-UHFFFAOYSA-N
XLogP5.05
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.08
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide with MolForge

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Related Compounds

3-(6-chloroquinolin-2-yl)sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide
CID 70005493
N-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(4-fluorophenyl)sulfonylbutanamide
CID 86965350
2-[4-(2-chloro-4-pyridinyl)piperazin-1-yl]-N-(4-methylcyclohexyl)acetamide
CID 133378895
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
2-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]propanamide
CID 139934483
(3R)-3-(2-methylimidazol-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]butanamide
CID 95527922
methyl 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]amino]-6-oxopiperazine-2-carboxylate;dihydrochloride
CID 139896395
3-amino-N-(1-phenylpiperidin-4-yl)butanamide;dihydrochloride
CID 119863025
4-chloro-1-(2-methyl-4-pyridinyl)azepane
CID 131020856
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
N-[1-[2-[3-(difluoromethoxy)-4-fluorophenyl]-4-pyridinyl]piperidin-4-yl]acetamide
CID 139557239
(3S)-N-cyclooctyl-3-[[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]sulfonyl]butanamide
CID 92708682

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide?
The IUPAC name of 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide (CID 91317429) is 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide is Cc1cc(N2CCC(NC(=O)CC(C)S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)CC2)ccn1.
What is the InChIKey of 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide?
The InChIKey is NUWGRIZYRGXIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-19-17-25(11-14-29-19)31-15-12-24(13-16-31)30-27(32)18-20(2)35(33,34)26-9-5-22(6-10-26)21-3-7-23(28)8-4-21/h3-11,14,17,20,24H,12-13,15-16,18H2,1-2H3,(H,30,32).
What are the key properties of 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide?
3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide has a molecular weight of 512.08 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 91317429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).