2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide

C21H24N4O3S — CID 55634814

IUPAC2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-7-9-18(10-8-15)29(27,28)24-13-12-23-21(26)19-14-16(2)25(17(19)3)20-6-4-5-11-22-20/h4-11,14,24H,12-13H2,1-3H3,(H,23,26)
InChIKeyLZHCQZPZOCNJNT-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.51
Rot. Bonds7

About 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide

2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide (PubChem CID 55634814) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
PubChem CID55634814
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NCCNC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-7-9-18(10-8-15)29(27,28)24-13-12-23-21(26)19-14-16(2)25(17(19)3)20-6-4-5-11-22-20/h4-11,14,24H,12-13H2,1-3H3,(H,23,26)
InChIKeyLZHCQZPZOCNJNT-UHFFFAOYSA-N
XLogP2.51
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[ethyl(methylsulfonyl)amino]propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55955991
1-(4-methoxyphenyl)-2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrole-3-carboxamide
CID 35353199
2,5-dimethyl-N-[2-(methylamino)propyl]-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120831614
2,5-dimethyl-N-(3-piperazin-1-ylpropyl)-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 119393360
N-(3-amino-2-methylpropyl)-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 119996973
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 47030090
N-[3-(4-benzylpiperazin-1-yl)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55634446
N-[(2R)-2-(ethylamino)propyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120654138
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide
CID 111119746
N,2,5-trimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-1-pyridin-2-ylpyrrole-3-carboxamide
CID 55635322
(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119360329
N-[(2S)-1-aminopropan-2-yl]-2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carboxamide;dihydrochloride
CID 120509004

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide (CID 55634814) is 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide is Cc1ccc(S(=O)(=O)NCCNC(=O)c2cc(C)n(-c3ccccn3)c2C)cc1.
What is the InChIKey of 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide?
The InChIKey is LZHCQZPZOCNJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-7-9-18(10-8-15)29(27,28)24-13-12-23-21(26)19-14-16(2)25(17(19)3)20-6-4-5-11-22-20/h4-11,14,24H,12-13H2,1-3H3,(H,23,26).
What are the key properties of 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide?
2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-pyridin-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 55634814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).