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

C25H25ClN2O4S — CID 59073812

IUPAC4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide
SMILESCC[C@@H](C=O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C25H25ClN2O4S/c1-2-22(17-29)28-25(30)20-12-10-18(11-13-20)16-27-33(31,32)23-8-5-6-19(15-23)14-21-7-3-4-9-24(21)26/h3-13,15,17,22,27H,2,14,16H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyZCQNIWQORSIUOC-QFIPXVFZSA-N
MW485.01 g/mol
LogP4.12
Rot. Bonds10

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

4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide (PubChem CID 59073812) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide
PubChem CID59073812
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide
SMILESCC[C@@H](C=O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C25H25ClN2O4S/c1-2-22(17-29)28-25(30)20-12-10-18(11-13-20)16-27-33(31,32)23-8-5-6-19(15-23)14-21-7-3-4-9-24(21)26/h3-13,15,17,22,27H,2,14,16H2,1H3,(H,28,30)/t22-/m0/s1
InChIKeyZCQNIWQORSIUOC-QFIPXVFZSA-N
XLogP4.12
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[[4-(3,5-dichlorophenoxy)phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide
CID 59073721
N-[(2-chlorophenyl)methyl]-3-(methylaminomethyl)benzenesulfonamide
CID 106058600
3-(benzylsulfamoyl)-N-(1-hydroxybutan-2-yl)benzamide
CID 4227371
3-(aminomethyl)-N-[(2-chlorophenyl)methyl]benzenesulfonamide
CID 106058641
N-butan-2-yl-4-[(3-methylphenyl)methylsulfamoyl]benzamide
CID 109059006
N-[2-[[3-(benzylsulfamoyl)benzoyl]amino]ethyl]-2-chlorobenzamide
CID 55659262
3-(benzylsulfamoyl)-N-(2-chloro-4-methylphenyl)benzamide
CID 26637708
5-[[4-[[1-carboxy-4-[(2-chlorophenyl)methylsulfonyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 20774933
3-[(4-fluorophenyl)methylsulfamoyl]-N-propan-2-ylbenzamide
CID 109062141
5-[[4-[[(2S)-1-carboxy-4-[(2-chlorophenyl)methylsulfanyl]-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic acid
CID 59073801
N-benzyl-3-chlorobenzenesulfonamide
CID 2405255
N-benzyl-3-(hydrazinecarbonyl)benzenesulfonamide
CID 2442245

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide (CID 59073812) is 4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide is CC[C@@H](C=O)NC(=O)c1ccc(CNS(=O)(=O)c2cccc(Cc3ccccc3Cl)c2)cc1.
What is the InChIKey of 4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide?
The InChIKey is ZCQNIWQORSIUOC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c1-2-22(17-29)28-25(30)20-12-10-18(11-13-20)16-27-33(31,32)23-8-5-6-19(15-23)14-21-7-3-4-9-24(21)26/h3-13,15,17,22,27H,2,14,16H2,1H3,(H,28,30)/t22-/m0/s1.
What are the key properties of 4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide?
4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide has a molecular weight of 485.01 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[(2-chlorophenyl)methyl]phenyl]sulfonylamino]methyl]-N-[(2S)-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 59073812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).