N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide

C32H41F2N3O4S — CID 21085083

IUPACN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N(C)CCC(C)C)cc2)c1
InChIInChI=1S/C32H41F2N3O4S/c1-5-23-7-6-8-24(15-23)20-35-21-31(38)30(18-25-16-27(33)19-28(34)17-25)36-32(39)26-9-11-29(12-10-26)42(40,41)37(4)14-13-22(2)3/h6-12,15-17,19,22,30-31,35,38H,5,13-14,18,20-21H2,1-4H3,(H,36,39)
InChIKeyUIHGBQADXQKULC-UHFFFAOYSA-N
MW601.76 g/mol
LogP4.69
Rot. Bonds15

About N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide (PubChem CID 21085083) has the molecular formula C32H41F2N3O4S and a molecular weight of 601.76 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
PubChem CID21085083
Molecular FormulaC32H41F2N3O4S
Molecular Weight601.76 g/mol
Exact Mass601.28
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N(C)CCC(C)C)cc2)c1
InChIInChI=1S/C32H41F2N3O4S/c1-5-23-7-6-8-24(15-23)20-35-21-31(38)30(18-25-16-27(33)19-28(34)17-25)36-32(39)26-9-11-29(12-10-26)42(40,41)37(4)14-13-22(2)3/h6-12,15-17,19,22,30-31,35,38H,5,13-14,18,20-21H2,1-4H3,(H,36,39)
InChIKeyUIHGBQADXQKULC-UHFFFAOYSA-N
XLogP4.69
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.76
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
CID 21085093
N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide
CID 142242789
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]benzamide;formic acid
CID 162101739
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
4-acetamido-N-[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 58966755
4-[(4-chlorophenyl)methylsulfamoyl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
CID 68608969
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 21086884
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-hydroxy-3-N-methyl-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 68833172
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide
CID 57487473
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(methoxymethylsulfanyl)benzamide
CID 21085086
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide (CID 21085083) is N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2ccc(S(=O)(=O)N(C)CCC(C)C)cc2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide?
The InChIKey is UIHGBQADXQKULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F2N3O4S/c1-5-23-7-6-8-24(15-23)20-35-21-31(38)30(18-25-16-27(33)19-28(34)17-25)36-32(39)26-9-11-29(12-10-26)42(40,41)37(4)14-13-22(2)3/h6-12,15-17,19,22,30-31,35,38H,5,13-14,18,20-21H2,1-4H3,(H,36,39).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide?
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide has a molecular weight of 601.76 g/mol, XLogP of 4.69, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(3-methylbutyl)sulfamoyl]benzamide is sourced from PubChem (CID 21085083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).