N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide

C21H22N4O4S — CID 24819827

IUPACN-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccn3C)c2)c(C)c1
InChIInChI=1S/C21H22N4O4S/c1-14-9-10-18(15(2)12-14)24-30(28,29)17-7-4-6-16(13-17)20(26)22-23-21(27)19-8-5-11-25(19)3/h4-13,24H,1-3H3,(H,22,26)(H,23,27)
InChIKeyUONPLROBZFBKNS-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.52
Rot. Bonds5

About N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide

N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide (PubChem CID 24819827) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide
PubChem CID24819827
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccn3C)c2)c(C)c1
InChIInChI=1S/C21H22N4O4S/c1-14-9-10-18(15(2)12-14)24-30(28,29)17-7-4-6-16(13-17)20(26)22-23-21(27)19-8-5-11-25(19)3/h4-13,24H,1-3H3,(H,22,26)(H,23,27)
InChIKeyUONPLROBZFBKNS-UHFFFAOYSA-N
XLogP2.52
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The IUPAC name of N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide (CID 24819827) is N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccn3C)c2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
The InChIKey is UONPLROBZFBKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-14-9-10-18(15(2)12-14)24-30(28,29)17-7-4-6-16(13-17)20(26)22-23-21(27)19-8-5-11-25(19)3/h4-13,24H,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide?
N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide has a molecular weight of 426.50 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-3-[[(1-methylpyrrole-2-carbonyl)amino]carbamoyl]benzenesulfonamide is sourced from PubChem (CID 24819827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).