(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

C20H23F3N2O5S — CID 31552454

IUPAC(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCOc1cc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)ccc1OC(F)F
InChIInChI=1S/C20H23F3N2O5S/c1-12(2)18(25-31(27,28)17-7-5-4-6-14(17)21)19(26)24-11-13-8-9-15(30-20(22)23)16(10-13)29-3/h4-10,12,18,20,25H,11H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyQXEDGZNYGSVVLP-SFHVURJKSA-N
MW460.47 g/mol
LogP3.06
Rot. Bonds10

About (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 31552454) has the molecular formula C20H23F3N2O5S and a molecular weight of 460.47 g/mol. Its IUPAC name is (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID31552454
Molecular FormulaC20H23F3N2O5S
Molecular Weight460.47 g/mol
Exact Mass460.13
IUPAC Name(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCOc1cc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)ccc1OC(F)F
InChIInChI=1S/C20H23F3N2O5S/c1-12(2)18(25-31(27,28)17-7-5-4-6-14(17)21)19(26)24-11-13-8-9-15(30-20(22)23)16(10-13)29-3/h4-10,12,18,20,25H,11H2,1-3H3,(H,24,26)/t18-/m0/s1
InChIKeyQXEDGZNYGSVVLP-SFHVURJKSA-N
XLogP3.06
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide with MolForge

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Related Compounds

(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide
CID 55939456
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 18114734
2-[(2-fluorophenyl)sulfonylamino]-N-[(3-methoxy-4-propoxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 55638144
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-fluoro-5-methylbenzenesulfonamide
CID 39624112
N-(3-amino-4-methoxyphenyl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119418923
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]-N-[(2-fluorophenyl)methyl]propanamide
CID 86931168
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-methoxypropan-2-yl)-3-methylbutanamide
CID 18160979
(2R)-N-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 30462247
(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 42006334
(2R)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(oxan-4-ylsulfonyl)propanamide
CID 97064324
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(2-morpholin-4-ylsulfonylphenyl)methyl]urea
CID 46445553
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-fluorophenoxy)butanamide
CID 99817873

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (CID 31552454) is (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is COc1cc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)ccc1OC(F)F.
What is the InChIKey of (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is QXEDGZNYGSVVLP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23F3N2O5S/c1-12(2)18(25-31(27,28)17-7-5-4-6-14(17)21)19(26)24-11-13-8-9-15(30-20(22)23)16(10-13)29-3/h4-10,12,18,20,25H,11H2,1-3H3,(H,24,26)/t18-/m0/s1.
What are the key properties of (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 460.47 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 31552454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).