N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide

C20H24N6O3S — CID 55862882

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C20H24N6O3S/c1-24-14-17(30(28,29)26-10-6-3-7-11-26)12-18(24)19(27)22-20-21-15-25(23-20)13-16-8-4-2-5-9-16/h2,4-5,8-9,12,14-15H,3,6-7,10-11,13H2,1H3,(H,22,23,27)
InChIKeyKLQNZZJPGSWJQW-UHFFFAOYSA-N
MW428.52 g/mol
LogP2.09
Rot. Bonds6

About N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide

N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide (PubChem CID 55862882) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
PubChem CID55862882
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
SMILESCn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ncn(Cc2ccccc2)n1
InChIInChI=1S/C20H24N6O3S/c1-24-14-17(30(28,29)26-10-6-3-7-11-26)12-18(24)19(27)22-20-21-15-25(23-20)13-16-8-4-2-5-9-16/h2,4-5,8-9,12,14-15H,3,6-7,10-11,13H2,1H3,(H,22,23,27)
InChIKeyKLQNZZJPGSWJQW-UHFFFAOYSA-N
XLogP2.09
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55856267
N-benzyl-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46422728
1-methyl-4-piperidin-1-ylsulfonyl-N-(2-piperidin-1-ylsulfonylphenyl)pyrrole-2-carboxamide
CID 55919434
N-(1-benzyl-1,2,4-triazol-3-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 55856658
4-(azepan-1-ylsulfonyl)-N-(4-ethylphenyl)-1-methylpyrrole-2-carboxamide
CID 53087324
N-[(2-chlorophenyl)methyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53087222
1-methyl-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 56577539
N-(3-acetamidophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 46409717
N-(4-chlorophenyl)-1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxamide
CID 17399030
N-(3,5-dichlorophenyl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55631483
N-(1-benzyl-1,2,4-triazol-3-yl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 55856407
1-methyl-N-[2-(N-methylanilino)phenyl]-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55778849

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide (CID 55862882) is N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide is Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ncn(Cc2ccccc2)n1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
The InChIKey is KLQNZZJPGSWJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-24-14-17(30(28,29)26-10-6-3-7-11-26)12-18(24)19(27)22-20-21-15-25(23-20)13-16-8-4-2-5-9-16/h2,4-5,8-9,12,14-15H,3,6-7,10-11,13H2,1H3,(H,22,23,27).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide has a molecular weight of 428.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 55862882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).