(2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

C20H21F2N5O3S — CID 59552536

IUPAC(2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCC(C)[C@@H](C(=O)NCc1cc(F)ccc1F)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C20H21F2N5O3S/c1-12(2)19(20(28)24-10-14-9-15(21)5-8-17(14)22)27-11-18(25-26-27)13-3-6-16(7-4-13)31(23,29)30/h3-9,11-12,19H,10H2,1-2H3,(H,24,28)(H2,23,29,30)/t19-/m0/s1
InChIKeyOBBCOIFMYFDZTG-IBGZPJMESA-N
MW449.48 g/mol
LogP2.38
Rot. Bonds7

About (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

(2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (PubChem CID 59552536) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
PubChem CID59552536
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name(2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCC(C)[C@@H](C(=O)NCc1cc(F)ccc1F)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C20H21F2N5O3S/c1-12(2)19(20(28)24-10-14-9-15(21)5-8-17(14)22)27-11-18(25-26-27)13-3-6-16(7-4-13)31(23,29)30/h3-9,11-12,19H,10H2,1-2H3,(H,24,28)(H2,23,29,30)/t19-/m0/s1
InChIKeyOBBCOIFMYFDZTG-IBGZPJMESA-N
XLogP2.38
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The IUPAC name of (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (CID 59552536) is (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.
What is the SMILES notation for (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The canonical SMILES for (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is CC(C)[C@@H](C(=O)NCc1cc(F)ccc1F)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The InChIKey is OBBCOIFMYFDZTG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c1-12(2)19(20(28)24-10-14-9-15(21)5-8-17(14)22)27-11-18(25-26-27)13-3-6-16(7-4-13)31(23,29)30/h3-9,11-12,19H,10H2,1-2H3,(H,24,28)(H2,23,29,30)/t19-/m0/s1.
What are the key properties of (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
(2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide has a molecular weight of 449.48 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,5-difluorophenyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is sourced from PubChem (CID 59552536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).