N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

C23H27FN6O4S — CID 25177481

IUPACN-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCc1ccc(CNC(=O)C(C(C)C)n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)cc1F
InChIInChI=1S/C23H27FN6O4S/c1-14(2)21(23(32)26-11-16-5-4-15(3)20(24)10-16)30-13-18(28-29-30)12-27-22(31)17-6-8-19(9-7-17)35(25,33)34/h4-10,13-14,21H,11-12H2,1-3H3,(H,26,32)(H,27,31)(H2,25,33,34)
InChIKeyYTNHNDKICLQRGO-UHFFFAOYSA-N
MW502.57 g/mol
LogP1.82
Rot. Bonds9

About N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide

N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (PubChem CID 25177481) has the molecular formula C23H27FN6O4S and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
PubChem CID25177481
Molecular FormulaC23H27FN6O4S
Molecular Weight502.57 g/mol
Exact Mass502.18
IUPAC NameN-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide
SMILESCc1ccc(CNC(=O)C(C(C)C)n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)cc1F
InChIInChI=1S/C23H27FN6O4S/c1-14(2)21(23(32)26-11-16-5-4-15(3)20(24)10-16)30-13-18(28-29-30)12-27-22(31)17-6-8-19(9-7-17)35(25,33)34/h4-10,13-14,21H,11-12H2,1-3H3,(H,26,32)(H,27,31)(H2,25,33,34)
InChIKeyYTNHNDKICLQRGO-UHFFFAOYSA-N
XLogP1.82
TPSA149.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The IUPAC name of N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide (CID 25177481) is N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide.
What is the SMILES notation for N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The canonical SMILES for N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is Cc1ccc(CNC(=O)C(C(C)C)n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)cc1F.
What is the InChIKey of N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
The InChIKey is YTNHNDKICLQRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O4S/c1-14(2)21(23(32)26-11-16-5-4-15(3)20(24)10-16)30-13-18(28-29-30)12-27-22(31)17-6-8-19(9-7-17)35(25,33)34/h4-10,13-14,21H,11-12H2,1-3H3,(H,26,32)(H,27,31)(H2,25,33,34).
What are the key properties of N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide?
N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide has a molecular weight of 502.57 g/mol, XLogP of 1.82, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[(3-fluoro-4-methylphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]triazol-4-yl]methyl]-4-sulfamoylbenzamide is sourced from PubChem (CID 25177481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).