N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide

C21H24FN5O3S — CID 146123313

IUPACN-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCCC(C)NS(=O)(=O)Cc1cccc(NC(=O)c2cn(Cc3cccc(F)c3)nn2)c1
InChIInChI=1S/C21H24FN5O3S/c1-3-15(2)25-31(29,30)14-17-7-5-9-19(11-17)23-21(28)20-13-27(26-24-20)12-16-6-4-8-18(22)10-16/h4-11,13,15,25H,3,12,14H2,1-2H3,(H,23,28)
InChIKeyMVPBFWALXPKRCT-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.94
Rot. Bonds9

About N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide

N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide (PubChem CID 146123313) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
PubChem CID146123313
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide
SMILESCCC(C)NS(=O)(=O)Cc1cccc(NC(=O)c2cn(Cc3cccc(F)c3)nn2)c1
InChIInChI=1S/C21H24FN5O3S/c1-3-15(2)25-31(29,30)14-17-7-5-9-19(11-17)23-21(28)20-13-27(26-24-20)12-16-6-4-8-18(22)10-16/h4-11,13,15,25H,3,12,14H2,1-2H3,(H,23,28)
InChIKeyMVPBFWALXPKRCT-UHFFFAOYSA-N
XLogP2.94
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]pyridine-4-carboxylic acid
CID 122056207
N-[3-(butan-2-ylsulfamoylmethyl)phenyl]cyclopentene-1-carboxamide
CID 84592111
N-[3-[[(2S)-butan-2-yl]sulfamoylmethyl]phenyl]-4-chloro-2-methoxybenzamide
CID 97095744
N-[2-(ethylamino)ethyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119506466
N-(1-amino-4-methylpentan-2-yl)-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119586721
N-[3-[[(2S)-butan-2-yl]sulfamoylmethyl]phenyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 97101295
(2S)-2-[[1-[(3-fluorophenyl)methyl]triazole-4-carbonyl]amino]hexanoic acid
CID 120615410
N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-5-methyl-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-7-carboxamide
CID 166189433
1-benzyl-N-(3-chloro-4-fluorophenyl)triazole-4-carboxamide
CID 18146618
2-[4-[(3-ethylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288947
1-[(3-fluorophenyl)methyl]-N-(3-piperazin-1-ylpropyl)triazole-4-carboxamide
CID 119392183
1-[(3-fluorophenyl)methyl]-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]triazole-4-carboxamide
CID 75468783

Frequently Asked Questions

What is the IUPAC name of N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
The IUPAC name of N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide (CID 146123313) is N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
The canonical SMILES for N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide is CCC(C)NS(=O)(=O)Cc1cccc(NC(=O)c2cn(Cc3cccc(F)c3)nn2)c1.
What is the InChIKey of N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
The InChIKey is MVPBFWALXPKRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-3-15(2)25-31(29,30)14-17-7-5-9-19(11-17)23-21(28)20-13-27(26-24-20)12-16-6-4-8-18(22)10-16/h4-11,13,15,25H,3,12,14H2,1-2H3,(H,23,28).
What are the key properties of N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide?
N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butan-2-ylsulfamoylmethyl)phenyl]-1-[(3-fluorophenyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 146123313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).