(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

C19H25BrN4O3S — CID 95073532

IUPAC(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)ccc1Br
InChIInChI=1S/C19H25BrN4O3S/c1-13(2)23-11-18(21-12-23)28(26,27)24-8-4-5-15(10-24)19(25)22-16-6-7-17(20)14(3)9-16/h6-7,9,11-13,15H,4-5,8,10H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyFUXAWZGOLHLMMT-HNNXBMFYSA-N
MW469.41 g/mol
LogP3.57
Rot. Bonds5

About (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide

(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 95073532) has the molecular formula C19H25BrN4O3S and a molecular weight of 469.41 g/mol. Its IUPAC name is (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID95073532
Molecular FormulaC19H25BrN4O3S
Molecular Weight469.41 g/mol
Exact Mass468.08
IUPAC Name(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)ccc1Br
InChIInChI=1S/C19H25BrN4O3S/c1-13(2)23-11-18(21-12-23)28(26,27)24-8-4-5-15(10-24)19(25)22-16-6-7-17(20)14(3)9-16/h6-7,9,11-13,15H,4-5,8,10H2,1-3H3,(H,22,25)/t15-/m0/s1
InChIKeyFUXAWZGOLHLMMT-HNNXBMFYSA-N
XLogP3.57
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(3-fluoro-4-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073543
N-(3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085777
N-(3-bromophenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085780
(3R)-N-(2,5-dimethylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073513
(3S)-N-(2-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073508
(3S)-1-(1-propan-2-ylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95073445
N-(3,4-dimethylphenyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 20958671
(3R)-N-[3-(1,2-oxazol-5-yl)phenyl]-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073584
N-(3-fluoro-4-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-4-carboxamide
CID 53085593
(3R)-N-cyclopentyl-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073466
(3S)-N-(6-methyl-1,3-benzothiazol-2-yl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 95073552
N-(3,4-dimethylphenyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 53085666

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 95073532) is (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cn(C(C)C)cn3)C2)ccc1Br.
What is the InChIKey of (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is FUXAWZGOLHLMMT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25BrN4O3S/c1-13(2)23-11-18(21-12-23)28(26,27)24-8-4-5-15(10-24)19(25)22-16-6-7-17(20)14(3)9-16/h6-7,9,11-13,15H,4-5,8,10H2,1-3H3,(H,22,25)/t15-/m0/s1.
What are the key properties of (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide?
(3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-bromo-3-methylphenyl)-1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 95073532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).