(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

C21H24FN5O3S — CID 59552530

IUPAC(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCc1ccc(CNC(=O)[C@@H](C(C)C)n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1F
InChIInChI=1S/C21H24FN5O3S/c1-13(2)20(21(28)24-11-15-5-4-14(3)18(22)10-15)27-12-19(25-26-27)16-6-8-17(9-7-16)31(23,29)30/h4-10,12-13,20H,11H2,1-3H3,(H,24,28)(H2,23,29,30)/t20-/m1/s1
InChIKeyBXLDRCHBNKOKRR-HXUWFJFHSA-N
MW445.52 g/mol
LogP2.55
Rot. Bonds7

About (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (PubChem CID 59552530) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
PubChem CID59552530
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC Name(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCc1ccc(CNC(=O)[C@@H](C(C)C)n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1F
InChIInChI=1S/C21H24FN5O3S/c1-13(2)20(21(28)24-11-15-5-4-14(3)18(22)10-15)27-12-19(25-26-27)16-6-8-17(9-7-16)31(23,29)30/h4-10,12-13,20H,11H2,1-3H3,(H,24,28)(H2,23,29,30)/t20-/m1/s1
InChIKeyBXLDRCHBNKOKRR-HXUWFJFHSA-N
XLogP2.55
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The IUPAC name of (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (CID 59552530) is (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.
What is the SMILES notation for (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The canonical SMILES for (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is Cc1ccc(CNC(=O)[C@@H](C(C)C)n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1F.
What is the InChIKey of (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The InChIKey is BXLDRCHBNKOKRR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-13(2)20(21(28)24-11-15-5-4-14(3)18(22)10-15)27-12-19(25-26-27)16-6-8-17(9-7-16)31(23,29)30/h4-10,12-13,20H,11H2,1-3H3,(H,24,28)(H2,23,29,30)/t20-/m1/s1.
What are the key properties of (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
(2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide has a molecular weight of 445.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is sourced from PubChem (CID 59552530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).