(2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide

C20H21F2N3O5S — CID 170341373

IUPAC(2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(OC(C)(F)F)c2)c(C#N)c1
InChIInChI=1S/C20H21F2N3O5S/c1-12(2)18(26)19(27)24-14-7-8-17(13(9-14)11-23)31(28,29)25-15-5-4-6-16(10-15)30-20(3,21)22/h4-10,12,18,25-26H,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyMBUWXCTWYGNXHX-SFHVURJKSA-N
MW453.47 g/mol
LogP3.31
Rot. Bonds8

About (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide

(2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide (PubChem CID 170341373) has the molecular formula C20H21F2N3O5S and a molecular weight of 453.47 g/mol. Its IUPAC name is (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide
PubChem CID170341373
Molecular FormulaC20H21F2N3O5S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Name(2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(OC(C)(F)F)c2)c(C#N)c1
InChIInChI=1S/C20H21F2N3O5S/c1-12(2)18(26)19(27)24-14-7-8-17(13(9-14)11-23)31(28,29)25-15-5-4-6-16(10-15)30-20(3,21)22/h4-10,12,18,25-26H,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyMBUWXCTWYGNXHX-SFHVURJKSA-N
XLogP3.31
TPSA128.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-hydroxy-N-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
CID 169308090
N-[4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]-3-ethoxyphenyl]-4-methoxybenzamide
CID 170347895
(2R)-N-[3-chloro-4-[[3-[difluoro(phosphanyl)methoxy]phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
CID 170339044
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylbutanamide
CID 169204494
(2S)-2-acetamido-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-methylbutanamide
CID 169204669
(2S)-2-amino-N-[3-methyl-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-phenylacetamide
CID 169307654
(2R)-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-(hydroxymethyl)-3-methylpentanamide
CID 169307678
2-cyclopropyl-N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxyacetamide
CID 169308031
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-4-yl)propanamide
CID 169307699
N-[3-ethoxy-4-[[3-(2-fluoropropan-2-yloxy)phenyl]sulfamoyl]phenyl]-3-hydroxy-2-methyl-3-(oxan-3-yl)propanamide
CID 170345461
(2R)-3-hydroxy-N-[3-(methoxymethyl)-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-2-phenylpropanamide
CID 169308061
N-[3-ethoxy-4-[[3-(trifluoromethoxy)phenyl]sulfamoyl]phenyl]-3,4-dihydroxybutanamide
CID 169307679

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide (CID 170341373) is (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(OC(C)(F)F)c2)c(C#N)c1.
What is the InChIKey of (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide?
The InChIKey is MBUWXCTWYGNXHX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H21F2N3O5S/c1-12(2)18(26)19(27)24-14-7-8-17(13(9-14)11-23)31(28,29)25-15-5-4-6-16(10-15)30-20(3,21)22/h4-10,12,18,25-26H,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide?
(2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide has a molecular weight of 453.47 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-cyano-4-[[3-(1,1-difluoroethoxy)phenyl]sulfamoyl]phenyl]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 170341373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).