4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

C14H15BrN4O4S — CID 31421387

IUPAC4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C14H15BrN4O4S/c1-19(2)24(22,23)11-5-3-9(4-6-11)13(20)17-18-14(21)12-7-10(15)8-16-12/h3-8,16H,1-2H3,(H,17,20)(H,18,21)
InChIKeyARJWAVDUYGUUJD-UHFFFAOYSA-N
MW415.27 g/mol
LogP1.10
Rot. Bonds4

About 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide

4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 31421387) has the molecular formula C14H15BrN4O4S and a molecular weight of 415.27 g/mol. Its IUPAC name is 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
PubChem CID31421387
Molecular FormulaC14H15BrN4O4S
Molecular Weight415.27 g/mol
Exact Mass414.00
IUPAC Name4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C14H15BrN4O4S/c1-19(2)24(22,23)11-5-3-9(4-6-11)13(20)17-18-14(21)12-7-10(15)8-16-12/h3-8,16H,1-2H3,(H,17,20)(H,18,21)
InChIKeyARJWAVDUYGUUJD-UHFFFAOYSA-N
XLogP1.10
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide
CID 31599101
4-(benzamidocarbamoyl)-N,N-dimethylbenzenesulfonamide
CID 3304166
4-bromo-N'-(3,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9255934
4-bromo-N'-[4-[(E)-methoxyiminomethyl]benzoyl]-1H-pyrrole-2-carbohydrazide
CID 134029250
4-chloro-N'-(4-methylsulfonylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 34967132
N'-(4-bromo-1H-pyrrole-2-carbonyl)-6-methoxypyridine-3-carbohydrazide
CID 39447654
N-[4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 31421628
5-bromo-N'-(4-bromo-1H-pyrrole-2-carbonyl)pyridine-3-carbohydrazide
CID 9255864
5-(hydrazinecarbonyl)-N,N-dimethyl-1H-pyrrole-3-sulfonamide
CID 16780083
4-bromo-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]-1H-pyrrole-2-carboxamide
CID 134040694
4-bromo-N'-naphthalen-2-ylsulfonyl-1H-pyrrole-2-carbohydrazide
CID 8823817
N-[2-[2-(4-bromo-1H-pyrrole-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-chlorobenzamide
CID 9256165

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide (CID 31421387) is 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)cc1.
What is the InChIKey of 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is ARJWAVDUYGUUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O4S/c1-19(2)24(22,23)11-5-3-9(4-6-11)13(20)17-18-14(21)12-7-10(15)8-16-12/h3-8,16H,1-2H3,(H,17,20)(H,18,21).
What are the key properties of 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide?
4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 415.27 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 31421387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).