2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide

C26H29N3O4S — CID 118443974

IUPAC2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccccc3)C2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C26H29N3O4S/c1-18-11-12-19(2)29(18)24-16-21(13-14-23(24)25(30)27-34(3,32)33)26(31)28-15-7-10-22(17-28)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,22H,7,10,15,17H2,1-3H3,(H,27,30)
InChIKeyLQBJVIVZNUBRCH-UHFFFAOYSA-N
MW479.60 g/mol
LogP3.80
Rot. Bonds5

About 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide

2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide (PubChem CID 118443974) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide
PubChem CID118443974
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccccc3)C2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C26H29N3O4S/c1-18-11-12-19(2)29(18)24-16-21(13-14-23(24)25(30)27-34(3,32)33)26(31)28-15-7-10-22(17-28)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,22H,7,10,15,17H2,1-3H3,(H,27,30)
InChIKeyLQBJVIVZNUBRCH-UHFFFAOYSA-N
XLogP3.80
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide
CID 90154644
4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154739
2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid
CID 90154939
N-(benzenesulfonyl)-2-(2,5-dimethylpyrrol-1-yl)benzamide;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;N-cyclopropylsulfonyl-2-(2,5-dimethylpyrrol-1-yl)benzamide;2-(2,5-dimethylpyrrol-1-yl)-4-[3-(3-methoxyphenyl)piperidine-1-carbonyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-4-[3-(4-methoxyphenyl)piperidine-1-carbonyl]benzoic acid;2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide;2-(2,5-dimethylpyrrol-1-yl)-4-(3-phenylpiperidine-1-carbonyl)benzoic acid;1-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-methylsulfonylethanone
CID 158733504
2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid
CID 144620713
(3-methyl-4-propan-2-yloxyphenyl)-(3-phenylpiperidin-1-yl)methanone
CID 138473776
[4-(2-hydroxypropan-2-yl)-3-methylphenyl]-(3-phenylpiperidin-1-yl)methanone
CID 138473835
(3-aminophenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 155682211
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
2-(2,5-dimethylpyrrol-1-yl)-4-(4-phenylpiperazine-1-carbonyl)benzoic acid
CID 118443962

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide (CID 118443974) is 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide is Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccccc3)C2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide?
The InChIKey is LQBJVIVZNUBRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-18-11-12-19(2)29(18)24-16-21(13-14-23(24)25(30)27-34(3,32)33)26(31)28-15-7-10-22(17-28)20-8-5-4-6-9-20/h4-6,8-9,11-14,16,22H,7,10,15,17H2,1-3H3,(H,27,30).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide?
2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide has a molecular weight of 479.60 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-(3-phenylpiperidine-1-carbonyl)benzamide is sourced from PubChem (CID 118443974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).