N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide

C20H20BrN5O3S — CID 60608764

IUPACN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cc(Br)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H20BrN5O3S/c21-16-7-8-19(26-14-22-13-23-26)18(12-16)24-20(27)15-5-4-6-17(11-15)30(28,29)25-9-2-1-3-10-25/h4-8,11-14H,1-3,9-10H2,(H,24,27)
InChIKeyXPGSCYIDFNVONQ-UHFFFAOYSA-N
MW490.38 g/mol
LogP3.46
Rot. Bonds5

About N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide

N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 60608764) has the molecular formula C20H20BrN5O3S and a molecular weight of 490.38 g/mol. Its IUPAC name is N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID60608764
Molecular FormulaC20H20BrN5O3S
Molecular Weight490.38 g/mol
Exact Mass489.05
IUPAC NameN-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1cc(Br)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H20BrN5O3S/c21-16-7-8-19(26-14-22-13-23-26)18(12-16)24-20(27)15-5-4-6-17(11-15)30(28,29)25-9-2-1-3-10-25/h4-8,11-14H,1-3,9-10H2,(H,24,27)
InChIKeyXPGSCYIDFNVONQ-UHFFFAOYSA-N
XLogP3.46
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-5-pyrrolidin-1-ylsulfonyl-N-[2-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55573617
3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide
CID 90342568
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
5-(azepan-1-ylsulfonyl)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-methoxybenzamide
CID 55337182
N-(3-chloro-2-hydroxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 118695530
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 4986989
N-(2-aminophenyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119422102
N-(2-fluoro-4-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26522940
3-piperidin-1-ylsulfonyl-N-pyridin-3-ylbenzamide
CID 812621
3-(azepan-1-ylsulfonyl)-N-(2-phenylphenyl)benzamide
CID 26727547
3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
CID 2711406
3-piperidin-1-ylsulfonyl-N-[2-(trifluoromethyl)phenyl]benzamide
CID 2329024

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide (CID 60608764) is N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide is O=C(Nc1cc(Br)ccc1-n1cncn1)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is XPGSCYIDFNVONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S/c21-16-7-8-19(26-14-22-13-23-26)18(12-16)24-20(27)15-5-4-6-17(11-15)30(28,29)25-9-2-1-3-10-25/h4-8,11-14H,1-3,9-10H2,(H,24,27).
What are the key properties of N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 490.38 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 60608764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).