4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide

C16H19BrN4O4S — CID 31599101

IUPAC4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C16H19BrN4O4S/c1-16(2,3)21-26(24,25)12-6-4-10(5-7-12)14(22)19-20-15(23)13-8-11(17)9-18-13/h4-9,18,21H,1-3H3,(H,19,22)(H,20,23)
InChIKeyBBCQJRNATXJNEO-UHFFFAOYSA-N
MW443.32 g/mol
LogP1.93
Rot. Bonds4

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

4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide (PubChem CID 31599101) has the molecular formula C16H19BrN4O4S and a molecular weight of 443.32 g/mol. Its IUPAC name is 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide
PubChem CID31599101
Molecular FormulaC16H19BrN4O4S
Molecular Weight443.32 g/mol
Exact Mass442.03
IUPAC Name4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)NNC(=O)c2cc(Br)c[nH]2)cc1
InChIInChI=1S/C16H19BrN4O4S/c1-16(2,3)21-26(24,25)12-6-4-10(5-7-12)14(22)19-20-15(23)13-8-11(17)9-18-13/h4-9,18,21H,1-3H3,(H,19,22)(H,20,23)
InChIKeyBBCQJRNATXJNEO-UHFFFAOYSA-N
XLogP1.93
TPSA120.16 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 51.93
H-Bond Donors ≤ 54
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,N-dimethylbenzenesulfonamide
CID 31421387
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
4-bromo-N'-naphthalen-2-ylsulfonyl-1H-pyrrole-2-carbohydrazide
CID 8823817
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
4-bromo-N'-(2,4-dimethylbenzoyl)-1H-pyrrole-2-carbohydrazide
CID 34280698
4-bromo-N'-(3-iodobenzoyl)-1H-pyrrole-2-carbohydrazide
CID 31421335
4-bromo-N'-(4-phenylmethoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 9256346
N-(3-aminopropyl)-4-(tert-butylsulfamoyl)benzamide
CID 119405530

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide (CID 31599101) is 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=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-tert-butylbenzenesulfonamide?
The InChIKey is BBCQJRNATXJNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O4S/c1-16(2,3)21-26(24,25)12-6-4-10(5-7-12)14(22)19-20-15(23)13-8-11(17)9-18-13/h4-9,18,21H,1-3H3,(H,19,22)(H,20,23).
What are the key properties of 4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide?
4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 443.32 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 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-tert-butylbenzenesulfonamide is sourced from PubChem (CID 31599101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).