N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

C20H24F2N2O4S — CID 112808845

IUPACN-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)N(C)C(C)c2ccc(F)c(F)c2)C(C)O)cc1
InChIInChI=1S/C20H24F2N2O4S/c1-12-5-8-16(9-6-12)29(27,28)23-19(14(3)25)20(26)24(4)13(2)15-7-10-17(21)18(22)11-15/h5-11,13-14,19,23,25H,1-4H3
InChIKeyIJIONJKMWRFQPX-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.52
Rot. Bonds7

About N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide

N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (PubChem CID 112808845) has the molecular formula C20H24F2N2O4S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
PubChem CID112808845
Molecular FormulaC20H24F2N2O4S
Molecular Weight426.49 g/mol
Exact Mass426.14
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
SMILESCc1ccc(S(=O)(=O)NC(C(=O)N(C)C(C)c2ccc(F)c(F)c2)C(C)O)cc1
InChIInChI=1S/C20H24F2N2O4S/c1-12-5-8-16(9-6-12)29(27,28)23-19(14(3)25)20(26)24(4)13(2)15-7-10-17(21)18(22)11-15/h5-11,13-14,19,23,25H,1-4H3
InChIKeyIJIONJKMWRFQPX-UHFFFAOYSA-N
XLogP2.52
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 112771116
N-[(S)-(4-chlorophenyl)-(3,4-difluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 134952581
N-methyl-N-[1-(4-methylphenyl)ethyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 134054323
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]butanedioic acid
CID 102211028
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
N-[1-(3,4-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62732806
N-methyl-2-(methylamino)-N-[1-(4-methylphenyl)ethyl]propanamide
CID 62637498
2-(aminomethyl)-N-[1-(3,4-difluorophenyl)ethyl]-N-methylbutanamide
CID 65230074
N-[1-(4-chlorophenyl)ethyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 46598912
3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]butanoic acid
CID 70246349
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-methylpropylsulfonyl)acetamide
CID 86993538
(2S)-N-[1-(3,4-difluorophenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 24545647

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide (CID 112808845) is N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is Cc1ccc(S(=O)(=O)NC(C(=O)N(C)C(C)c2ccc(F)c(F)c2)C(C)O)cc1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
The InChIKey is IJIONJKMWRFQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O4S/c1-12-5-8-16(9-6-12)29(27,28)23-19(14(3)25)20(26)24(4)13(2)15-7-10-17(21)18(22)11-15/h5-11,13-14,19,23,25H,1-4H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide?
N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide has a molecular weight of 426.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-3-hydroxy-N-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 112808845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).