4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide

C13H21BrN4O3S — CID 55493260

IUPAC4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C13H21BrN4O3S/c1-3-17(4-2)22(20,21)18-7-5-16(6-8-18)13(19)12-9-11(14)10-15-12/h9-10,15H,3-8H2,1-2H3
InChIKeyICKKHQJQORSTAL-UHFFFAOYSA-N
MW393.31 g/mol
LogP1.12
Rot. Bonds5

About 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide

4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide (PubChem CID 55493260) has the molecular formula C13H21BrN4O3S and a molecular weight of 393.31 g/mol. Its IUPAC name is 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide
PubChem CID55493260
Molecular FormulaC13H21BrN4O3S
Molecular Weight393.31 g/mol
Exact Mass392.05
IUPAC Name4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C13H21BrN4O3S/c1-3-17(4-2)22(20,21)18-7-5-16(6-8-18)13(19)12-9-11(14)10-15-12/h9-10,15H,3-8H2,1-2H3
InChIKeyICKKHQJQORSTAL-UHFFFAOYSA-N
XLogP1.12
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1H-pyrrol-2-yl)-(4-ethylpiperazin-1-yl)methanone
CID 43410882
(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone
CID 61244887
1-(4-bromo-1H-pyrrole-2-carbonyl)piperidine-4-carboxamide
CID 32978533
(4-bromo-1H-pyrrol-2-yl)-(3-ethyl-3-methylazetidin-1-yl)methanone
CID 131209512
(4-bromo-1H-pyrrol-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250702
N,N-diethyl-4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazine-1-sulfonamide
CID 55528101
N,N-diethyl-4-(quinoline-2-carbonyl)piperazine-1-sulfonamide
CID 17492386
(4-bromo-1H-pyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 60667451
[4-(4-bromo-1H-pyrrole-2-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 18115147
(4-bromo-1H-pyrrol-2-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 31689017
4-(2,6-dichloropyridine-3-carbonyl)-N,N-diethylpiperazine-1-sulfonamide
CID 47078827
N,N-diethyl-4-(3-phenylfuran-2-carbonyl)piperazine-1-sulfonamide
CID 29285075

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide?
The IUPAC name of 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide (CID 55493260) is 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)c2cc(Br)c[nH]2)CC1.
What is the InChIKey of 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide?
The InChIKey is ICKKHQJQORSTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O3S/c1-3-17(4-2)22(20,21)18-7-5-16(6-8-18)13(19)12-9-11(14)10-15-12/h9-10,15H,3-8H2,1-2H3.
What are the key properties of 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide?
4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide has a molecular weight of 393.31 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1H-pyrrole-2-carbonyl)-N,N-diethylpiperazine-1-sulfonamide is sourced from PubChem (CID 55493260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).