2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide

C28H32N4O7S2 — CID 90154644

IUPAC2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)NS(C)(=O)=O)cc3)C2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C28H32N4O7S2/c1-18-7-8-19(2)32(18)25-16-22(13-14-24(25)27(34)30-41(4,38)39)28(35)31-15-5-6-23(17-31)20-9-11-21(12-10-20)26(33)29-40(3,36)37/h7-14,16,23H,5-6,15,17H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyDQJWWSVROPCQKF-UHFFFAOYSA-N
MW600.72 g/mol
LogP2.49
Rot. Bonds7

About 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide

2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide (PubChem CID 90154644) has the molecular formula C28H32N4O7S2 and a molecular weight of 600.72 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide
PubChem CID90154644
Molecular FormulaC28H32N4O7S2
Molecular Weight600.72 g/mol
Exact Mass600.17
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide
SMILESCc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)NS(C)(=O)=O)cc3)C2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C28H32N4O7S2/c1-18-7-8-19(2)32(18)25-16-22(13-14-24(25)27(34)30-41(4,38)39)28(35)31-15-5-6-23(17-31)20-9-11-21(12-10-20)26(33)29-40(3,36)37/h7-14,16,23H,5-6,15,17H2,1-4H3,(H,29,33)(H,30,34)
InChIKeyDQJWWSVROPCQKF-UHFFFAOYSA-N
XLogP2.49
TPSA151.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-phenylpiperidine-1-carbonyl)benzamide
CID 118443974
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
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
2-(2-ethyl-5-methylpyrrol-1-yl)-4-[3-(2-hydroxyphenyl)piperidine-1-carbonyl]benzoic acid
CID 144620713
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
4-[(3R)-1-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97196981
(4-cyclohexylphenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119487583
4-[1-(2-methyl-1,3-benzothiazole-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72841928
(3-methyl-4-propan-2-yloxyphenyl)-(3-phenylpiperidin-1-yl)methanone
CID 138473776
butyl 4-[3-(3-butoxycarbonylphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate;2-[4-carboxy-3-(2,5-dimethylpyrrol-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;4-[3-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(3-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid;4-[4-(4-carboxyphenyl)piperidine-1-carbonyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 157075609

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide (CID 90154644) is 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide is Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccc(C(=O)NS(C)(=O)=O)cc3)C2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide?
The InChIKey is DQJWWSVROPCQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O7S2/c1-18-7-8-19(2)32(18)25-16-22(13-14-24(25)27(34)30-41(4,38)39)28(35)31-15-5-6-23(17-31)20-9-11-21(12-10-20)26(33)29-40(3,36)37/h7-14,16,23H,5-6,15,17H2,1-4H3,(H,29,33)(H,30,34).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide?
2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide has a molecular weight of 600.72 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-N-methylsulfonyl-4-[3-[4-(methylsulfonylcarbamoyl)phenyl]piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 90154644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).