2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride

C56H51Cl3N4O6S2 — CID 91249702

IUPAC2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride
SMILESCNS(=O)(=O)c1ccccc1-c1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)cc1.CNS(=O)(=O)c1ccccc1-c1ccc(CNCc2ccccc2)cc1.O=C(Cl)c1ccccc1Cl
InChIInChI=1S/C28H25ClN2O3S.C21H22N2O2S.C7H4Cl2O/c1-30-35(33,34)27-14-8-6-11-24(27)23-17-15-22(16-18-23)20-31(19-21-9-3-2-4-10-21)28(32)25-12-5-7-13-26(25)29;1-22-26(24,25)21-10-6-5-9-20(21)19-13-11-18(12-14-19)16-23-15-17-7-3-2-4-8-17;8-6-4-2-1-3-5(6)7(9)10/h2-18,30H,19-20H2,1H3;2-14,22-23H,15-16H2,1H3;1-4H
InChIKeyAVIAGEKEVRROCM-UHFFFAOYSA-N
MW1046.54 g/mol
LogP12.03
Rot. Bonds16

About 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride

2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride (PubChem CID 91249702) has the molecular formula C56H51Cl3N4O6S2 and a molecular weight of 1046.54 g/mol. Its IUPAC name is 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride.

Molecular Properties

Compound Name2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride
PubChem CID91249702
Molecular FormulaC56H51Cl3N4O6S2
Molecular Weight1046.54 g/mol
Exact Mass1044.23
IUPAC Name2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride
SMILESCNS(=O)(=O)c1ccccc1-c1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)cc1.CNS(=O)(=O)c1ccccc1-c1ccc(CNCc2ccccc2)cc1.O=C(Cl)c1ccccc1Cl
InChIInChI=1S/C28H25ClN2O3S.C21H22N2O2S.C7H4Cl2O/c1-30-35(33,34)27-14-8-6-11-24(27)23-17-15-22(16-18-23)20-31(19-21-9-3-2-4-10-21)28(32)25-12-5-7-13-26(25)29;1-22-26(24,25)21-10-6-5-9-20(21)19-13-11-18(12-14-19)16-23-15-17-7-3-2-4-8-17;8-6-4-2-1-3-5(6)7(9)10/h2-18,30H,19-20H2,1H3;2-14,22-23H,15-16H2,1H3;1-4H
InChIKeyAVIAGEKEVRROCM-UHFFFAOYSA-N
XLogP12.03
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.54
LogP ≤ 512.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[benzyl-(2-chlorobenzoyl)amino]methyl]phenyl] methanesulfonate
CID 3909217
2-chloro-N-[2-[4-[[[(2-chlorophenyl)-methylcarbamoyl]-pentylamino]methyl]phenyl]phenyl]sulfonylbenzamide
CID 19024483
N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
CID 67849524
4-[(benzylamino)methyl]-N-methylbenzenesulfonamide
CID 139319386
N-benzyl-2-chloro-N-[(E)-2-methyl-3-phenylprop-2-enyl]benzamide
CID 42657096
N-benzyl-2-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 4297414
methyl 3-[benzyl-[2-chloro-5-(methylsulfamoyl)benzoyl]amino]propanoate
CID 55513995
N-(3-amino-3-oxopropyl)-N-benzyl-2-chlorobenzamide
CID 28642307
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
1-[(4-fluorophenyl)methyl]-3-(2-phenylphenyl)sulfonylurea
CID 142661395
N-benzyl-2-chloro-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]benzamide
CID 42701860
4-[[[2-(4-chlorophenyl)phenyl]methylamino]methyl]-N,N-dimethylbenzamide
CID 146147204

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride?
The IUPAC name of 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride (CID 91249702) is 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride.
What is the SMILES notation for 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride?
The canonical SMILES for 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride is CNS(=O)(=O)c1ccccc1-c1ccc(CN(Cc2ccccc2)C(=O)c2ccccc2Cl)cc1.CNS(=O)(=O)c1ccccc1-c1ccc(CNCc2ccccc2)cc1.O=C(Cl)c1ccccc1Cl.
What is the InChIKey of 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride?
The InChIKey is AVIAGEKEVRROCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O3S.C21H22N2O2S.C7H4Cl2O/c1-30-35(33,34)27-14-8-6-11-24(27)23-17-15-22(16-18-23)20-31(19-21-9-3-2-4-10-21)28(32)25-12-5-7-13-26(25)29;1-22-26(24,25)21-10-6-5-9-20(21)19-13-11-18(12-14-19)16-23-15-17-7-3-2-4-8-17;8-6-4-2-1-3-5(6)7(9)10/h2-18,30H,19-20H2,1H3;2-14,22-23H,15-16H2,1H3;1-4H.
What are the key properties of 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride?
2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride has a molecular weight of 1046.54 g/mol, XLogP of 12.03, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(benzylamino)methyl]phenyl]-N-methylbenzenesulfonamide;N-benzyl-2-chloro-N-[[4-[2-(methylsulfamoyl)phenyl]phenyl]methyl]benzamide;2-chlorobenzoyl chloride is sourced from PubChem (CID 91249702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).