N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide

C20H20BrN5O3S — CID 55856267

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C20H20BrN5O3S/c21-18-9-8-16(30(28,29)26-10-4-5-11-26)12-17(18)19(27)23-20-22-14-25(24-20)13-15-6-2-1-3-7-15/h1-3,6-9,12,14H,4-5,10-11,13H2,(H,23,24,27)
InChIKeyHAIDCBARIPYRNU-UHFFFAOYSA-N
MW490.38 g/mol
LogP3.13
Rot. Bonds6

About N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide

N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55856267) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55856267
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ncn(Cc2ccccc2)n1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br
InChIInChI=1S/C20H20BrN5O3S/c21-18-9-8-16(30(28,29)26-10-4-5-11-26)12-17(18)19(27)23-20-22-14-25(24-20)13-15-6-2-1-3-7-15/h1-3,6-9,12,14H,4-5,10-11,13H2,(H,23,24,27)
InChIKeyHAIDCBARIPYRNU-UHFFFAOYSA-N
XLogP3.13
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 55856407
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CID 55862882
N-(1-benzyl-1,2,4-triazol-3-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 55856658
2-bromo-N-(2-bromophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
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2-bromo-N-(2-piperidin-1-ylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26520197
N-(2-anilino-2-oxoethyl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
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2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511
2-bromo-N-(2-methylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1216575
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 55857681
2-bromo-N-[4-(diethylamino)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087024
2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55573617

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide (CID 55856267) is N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1ncn(Cc2ccccc2)n1)c1cc(S(=O)(=O)N2CCCC2)ccc1Br.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HAIDCBARIPYRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c21-18-9-8-16(30(28,29)26-10-4-5-11-26)12-17(18)19(27)23-20-22-14-25(24-20)13-15-6-2-1-3-7-15/h1-3,6-9,12,14H,4-5,10-11,13H2,(H,23,24,27).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 490.38 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55856267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).