4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

C17H16BrN5O4S2 — CID 55547634

IUPAC4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)ccc1Br
InChIInChI=1S/C17H16BrN5O4S2/c1-23(2)29(26,27)14-6-9(3-4-11(14)18)16(25)22-17-21-13(8-28-17)10-5-12(15(19)24)20-7-10/h3-8,20H,1-2H3,(H2,19,24)(H,21,22,25)
InChIKeyUNLMEAWRCHUEJK-UHFFFAOYSA-N
MW498.38 g/mol
LogP2.50
Rot. Bonds6

About 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide

4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 55547634) has the molecular formula C17H16BrN5O4S2 and a molecular weight of 498.38 g/mol. Its IUPAC name is 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID55547634
Molecular FormulaC17H16BrN5O4S2
Molecular Weight498.38 g/mol
Exact Mass496.98
IUPAC Name4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)ccc1Br
InChIInChI=1S/C17H16BrN5O4S2/c1-23(2)29(26,27)14-6-9(3-4-11(14)18)16(25)22-17-21-13(8-28-17)10-5-12(15(19)24)20-7-10/h3-8,20H,1-2H3,(H2,19,24)(H,21,22,25)
InChIKeyUNLMEAWRCHUEJK-UHFFFAOYSA-N
XLogP2.50
TPSA138.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 55596810
tert-butyl N-[4-[[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]carbamate
CID 55549265
4-[2-[(3-iodobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30710642
4-[2-[(3,5-dichlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46539593
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 46603699
4-[2-[(5-bromo-2-chlorobenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 30658540
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(dimethylsulfamoyl)benzamide
CID 26115626
4-[2-[(2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37139611
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 78845131
4-[2-[(5-bromo-1-benzofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 46430792
N-[4-(5-carbamoyl-1H-pyrrol-3-yl)-1,3-thiazol-2-yl]-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 51135286
4-[2-[(2-methoxybenzoyl)amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide
CID 37141646

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide (CID 55547634) is 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is CN(C)S(=O)(=O)c1cc(C(=O)Nc2nc(-c3c[nH]c(C(N)=O)c3)cs2)ccc1Br.
What is the InChIKey of 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is UNLMEAWRCHUEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O4S2/c1-23(2)29(26,27)14-6-9(3-4-11(14)18)16(25)22-17-21-13(8-28-17)10-5-12(15(19)24)20-7-10/h3-8,20H,1-2H3,(H2,19,24)(H,21,22,25).
What are the key properties of 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide?
4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 498.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-bromo-3-(dimethylsulfamoyl)benzoyl]amino]-1,3-thiazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 55547634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).