2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide

C19H18BrN5O3S — CID 55573617

IUPAC2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-n1cncn1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C19H18BrN5O3S/c20-16-8-7-14(29(27,28)24-9-3-4-10-24)11-15(16)19(26)23-17-5-1-2-6-18(17)25-13-21-12-22-25/h1-2,5-8,11-13H,3-4,9-10H2,(H,23,26)
InChIKeyHDTHUFRNRIPGDY-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.07
Rot. Bonds5

About 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide

2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide (PubChem CID 55573617) has the molecular formula C19H18BrN5O3S and a molecular weight of 476.36 g/mol. Its IUPAC name is 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
PubChem CID55573617
Molecular FormulaC19H18BrN5O3S
Molecular Weight476.36 g/mol
Exact Mass475.03
IUPAC Name2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
SMILESO=C(Nc1ccccc1-n1cncn1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C19H18BrN5O3S/c20-16-8-7-14(29(27,28)24-9-3-4-10-24)11-15(16)19(26)23-17-5-1-2-6-18(17)25-13-21-12-22-25/h1-2,5-8,11-13H,3-4,9-10H2,(H,23,26)
InChIKeyHDTHUFRNRIPGDY-UHFFFAOYSA-N
XLogP3.07
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-N-(2-piperidin-1-ylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26520197
2-bromo-N-(2-bromophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26913737
2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1216575
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 60608764
5-(azepan-1-ylsulfonyl)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxybenzamide
CID 55337182
5-bromo-2-chloro-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55573291
2-bromo-N-[2-(dimethylamino)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55647459
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 24819914
2-bromo-N-(2-fluoro-5-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26881892
2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511
N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55856267
4-chloro-3-[(2-chlorophenyl)sulfamoyl]-N-[5-morpholin-4-ylsulfonyl-2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 4658421

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide?
The IUPAC name of 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide (CID 55573617) is 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide?
The canonical SMILES for 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide is O=C(Nc1ccccc1-n1cncn1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide?
The InChIKey is HDTHUFRNRIPGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O3S/c20-16-8-7-14(29(27,28)24-9-3-4-10-24)11-15(16)19(26)23-17-5-1-2-6-18(17)25-13-21-12-22-25/h1-2,5-8,11-13H,3-4,9-10H2,(H,23,26).
What are the key properties of 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide?
2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide has a molecular weight of 476.36 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 55573617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).