N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

C23H30ClN3O4S — CID 2127096

IUPACN-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C23H30ClN3O4S/c1-5-27(6-2)32(30,31)20-9-7-8-18(14-20)22(28)26-21(16(3)4)23(29)25-15-17-10-12-19(24)13-11-17/h7-14,16,21H,5-6,15H2,1-4H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyVXNYJZYDAISVGX-NRFANRHFSA-N
MW480.03 g/mol
LogP3.44
Rot. Bonds10

About N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide

N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (PubChem CID 2127096) has the molecular formula C23H30ClN3O4S and a molecular weight of 480.03 g/mol. Its IUPAC name is N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
PubChem CID2127096
Molecular FormulaC23H30ClN3O4S
Molecular Weight480.03 g/mol
Exact Mass479.16
IUPAC NameN-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)c1
InChIInChI=1S/C23H30ClN3O4S/c1-5-27(6-2)32(30,31)20-9-7-8-18(14-20)22(28)26-21(16(3)4)23(29)25-15-17-10-12-19(24)13-11-17/h7-14,16,21H,5-6,15H2,1-4H3,(H,25,29)(H,26,28)/t21-/m0/s1
InChIKeyVXNYJZYDAISVGX-NRFANRHFSA-N
XLogP3.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.03
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The IUPAC name of N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide (CID 2127096) is N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide.
What is the SMILES notation for N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The canonical SMILES for N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
The InChIKey is VXNYJZYDAISVGX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H30ClN3O4S/c1-5-27(6-2)32(30,31)20-9-7-8-18(14-20)22(28)26-21(16(3)4)23(29)25-15-17-10-12-19(24)13-11-17/h7-14,16,21H,5-6,15H2,1-4H3,(H,25,29)(H,26,28)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide?
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide has a molecular weight of 480.03 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide is sourced from PubChem (CID 2127096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).