N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

C18H23N3O3S — CID 22552093

IUPACN-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1
InChIInChI=1S/C18H23N3O3S/c1-14-6-8-15(9-7-14)20(2)18(22)17-12-16(13-19-17)25(23,24)21-10-4-3-5-11-21/h6-9,12-13,19H,3-5,10-11H2,1-2H3
InChIKeyWJRHQIWORQZROI-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.77
Rot. Bonds4

About N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide

N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 22552093) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID22552093
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC NameN-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1
InChIInChI=1S/C18H23N3O3S/c1-14-6-8-15(9-7-14)20(2)18(22)17-12-16(13-19-17)25(23,24)21-10-4-3-5-11-21/h6-9,12-13,19H,3-5,10-11H2,1-2H3
InChIKeyWJRHQIWORQZROI-UHFFFAOYSA-N
XLogP2.77
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 22552093) is N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is Cc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)cc1.
What is the InChIKey of N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is WJRHQIWORQZROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-14-6-8-15(9-7-14)20(2)18(22)17-12-16(13-19-17)25(23,24)21-10-4-3-5-11-21/h6-9,12-13,19H,3-5,10-11H2,1-2H3.
What are the key properties of N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylphenyl)-4-piperidin-1-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 22552093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).