(2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

C20H22FN5O3S — CID 59552528

IUPAC(2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCC(C)[C@@H](C(=O)NCc1ccc(F)cc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C20H22FN5O3S/c1-13(2)19(20(27)23-11-14-3-7-16(21)8-4-14)26-12-18(24-25-26)15-5-9-17(10-6-15)30(22,28)29/h3-10,12-13,19H,11H2,1-2H3,(H,23,27)(H2,22,28,29)/t19-/m0/s1
InChIKeyINFODLMSSKWBMM-IBGZPJMESA-N
MW431.49 g/mol
LogP2.25
Rot. Bonds7

About (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

(2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (PubChem CID 59552528) has the molecular formula C20H22FN5O3S and a molecular weight of 431.49 g/mol. Its IUPAC name is (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
PubChem CID59552528
Molecular FormulaC20H22FN5O3S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC Name(2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCC(C)[C@@H](C(=O)NCc1ccc(F)cc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C20H22FN5O3S/c1-13(2)19(20(27)23-11-14-3-7-16(21)8-4-14)26-12-18(24-25-26)15-5-9-17(10-6-15)30(22,28)29/h3-10,12-13,19H,11H2,1-2H3,(H,23,27)(H2,22,28,29)/t19-/m0/s1
InChIKeyINFODLMSSKWBMM-IBGZPJMESA-N
XLogP2.25
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The IUPAC name of (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (CID 59552528) is (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.
What is the SMILES notation for (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The canonical SMILES for (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is CC(C)[C@@H](C(=O)NCc1ccc(F)cc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The InChIKey is INFODLMSSKWBMM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22FN5O3S/c1-13(2)19(20(27)23-11-14-3-7-16(21)8-4-14)26-12-18(24-25-26)15-5-9-17(10-6-15)30(22,28)29/h3-10,12-13,19H,11H2,1-2H3,(H,23,27)(H2,22,28,29)/t19-/m0/s1.
What are the key properties of (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
(2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide has a molecular weight of 431.49 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-fluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is sourced from PubChem (CID 59552528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).