1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide

C21H16Br2N4O3S2 — CID 177371092

IUPAC1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIInChI=1S/C21H16Br2N4O3S2/c22-17-12-18(27(19(17)23)13-14-5-2-1-3-6-14)20(28)25-15-7-4-8-16(11-15)32(29,30)26-21-24-9-10-31-21/h1-12H,13H2,(H,24,26)(H,25,28)
InChIKeyUAKNLVRVVZBQIU-UHFFFAOYSA-N
MW596.33 g/mol
LogP5.57
Rot. Bonds7

About 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide

1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide (PubChem CID 177371092) has the molecular formula C21H16Br2N4O3S2 and a molecular weight of 596.33 g/mol. Its IUPAC name is 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide
PubChem CID177371092
Molecular FormulaC21H16Br2N4O3S2
Molecular Weight596.33 g/mol
Exact Mass593.90
IUPAC Name1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cc(Br)c(Br)n1Cc1ccccc1
InChIInChI=1S/C21H16Br2N4O3S2/c22-17-12-18(27(19(17)23)13-14-5-2-1-3-6-14)20(28)25-15-7-4-8-16(11-15)32(29,30)26-21-24-9-10-31-21/h1-12H,13H2,(H,24,26)(H,25,28)
InChIKeyUAKNLVRVVZBQIU-UHFFFAOYSA-N
XLogP5.57
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.33
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzyl-N-(1,3-thiazol-2-yl)thieno[3,2-b]pyrrole-5-carboxamide
CID 3225162
1-benzyl-2-oxo-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 43995915
2-(phenylcarbamoyl)-4-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 90474318
4-amino-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pentanamide
CID 120563834
3-(ethylamino)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 114263537
3-amino-2-methyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 120502083
3-(phenoxymethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 71691339
2-amino-2-methyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pentanamide;hydrochloride
CID 119814954
5-(benzenesulfonamido)-2-chloro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 43909921
3-amino-2-methyl-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide;hydrochloride
CID 120502082
1-amino-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119341551
4-amino-3-methoxy-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]butanamide
CID 120594010

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide?
The IUPAC name of 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide (CID 177371092) is 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide is O=C(Nc1cccc(S(=O)(=O)Nc2nccs2)c1)c1cc(Br)c(Br)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide?
The InChIKey is UAKNLVRVVZBQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Br2N4O3S2/c22-17-12-18(27(19(17)23)13-14-5-2-1-3-6-14)20(28)25-15-7-4-8-16(11-15)32(29,30)26-21-24-9-10-31-21/h1-12H,13H2,(H,24,26)(H,25,28).
What are the key properties of 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide?
1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide has a molecular weight of 596.33 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,5-dibromo-N-[3-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 177371092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).