N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C18H23N3O3S — CID 22551991

IUPACN-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1C
InChIInChI=1S/C18H23N3O3S/c1-13-6-7-15(10-14(13)2)20-18(22)17-11-16(12-19-17)25(23,24)21-8-4-3-5-9-21/h6-7,10-12,19H,3-5,8-9H2,1-2H3,(H,20,22)
InChIKeyZBABHFAMCFFKEU-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.06
Rot. Bonds4

About N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 22551991) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID22551991
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1C
InChIInChI=1S/C18H23N3O3S/c1-13-6-7-15(10-14(13)2)20-18(22)17-11-16(12-19-17)25(23,24)21-8-4-3-5-9-21/h6-7,10-12,19H,3-5,8-9H2,1-2H3,(H,20,22)
InChIKeyZBABHFAMCFFKEU-UHFFFAOYSA-N
XLogP3.06
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 22551991) is N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is ZBABHFAMCFFKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-13-6-7-15(10-14(13)2)20-18(22)17-11-16(12-19-17)25(23,24)21-8-4-3-5-9-21/h6-7,10-12,19H,3-5,8-9H2,1-2H3,(H,20,22).
What are the key properties of N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 22551991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).