1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide

C26H36N4O4S — CID 53027296

IUPAC1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
SMILESCCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C26H36N4O4S/c1-4-20-9-8-10-22(17-20)28-25(31)21-11-15-30(16-12-21)35(33,34)24-19(3)27-18(2)23(24)26(32)29-13-6-5-7-14-29/h8-10,17,21,27H,4-7,11-16H2,1-3H3,(H,28,31)
InChIKeyWMBIFLJEMUVGNP-UHFFFAOYSA-N
MW500.67 g/mol
LogP3.86
Rot. Bonds6

About 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide

1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide (PubChem CID 53027296) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
PubChem CID53027296
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
SMILESCCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C26H36N4O4S/c1-4-20-9-8-10-22(17-20)28-25(31)21-11-15-30(16-12-21)35(33,34)24-19(3)27-18(2)23(24)26(32)29-13-6-5-7-14-29/h8-10,17,21,27H,4-7,11-16H2,1-3H3,(H,28,31)
InChIKeyWMBIFLJEMUVGNP-UHFFFAOYSA-N
XLogP3.86
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 53005822
1-[4-(azepane-1-carbonyl)thiophen-2-yl]sulfonyl-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 53074839
N-(3-ethylphenyl)-1-[1-methyl-5-(piperidine-1-carbonyl)pyrrol-3-yl]sulfonylpiperidine-4-carboxamide
CID 50822108
N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide
CID 53005811
ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938261
1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 53027301
N-(3-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 4810884
N-(3-ethylphenyl)-1-naphthalen-2-ylsulfonylpiperidine-4-carboxamide
CID 26795871
N-(3-ethylphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26736509
ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938336
N-[3-(ethylaminomethyl)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 119438350
N-(3-ethylphenyl)-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 26795902

Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide (CID 53027296) is 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide is CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)[nH]c(C)c3C(=O)N3CCCCC3)CC2)c1.
What is the InChIKey of 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide?
The InChIKey is WMBIFLJEMUVGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-4-20-9-8-10-22(17-20)28-25(31)21-11-15-30(16-12-21)35(33,34)24-19(3)27-18(2)23(24)26(32)29-13-6-5-7-14-29/h8-10,17,21,27H,4-7,11-16H2,1-3H3,(H,28,31).
What are the key properties of 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide?
1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide has a molecular weight of 500.67 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 53027296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).