2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide

C59H61N3O6S2 — CID 160840316

IUPAC2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide
SMILESCc1ccc(CCc2ccccc2)cc1N.Cc1ccc(CCc2ccccc2)cc1NS(=O)(=O)Cc1ccccc1.O=C(O)c1ccc(CCc2ccccc2)cc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H21NO4S.C22H23NO2S.C15H17N/c24-22(25)20-14-13-18(12-11-17-7-3-1-4-8-17)15-21(20)23-28(26,27)16-19-9-5-2-6-10-19;1-18-12-13-20(15-14-19-8-4-2-5-9-19)16-22(18)23-26(24,25)17-21-10-6-3-7-11-21;1-12-7-8-14(11-15(12)16)10-9-13-5-3-2-4-6-13/h1-10,13-15,23H,11-12,16H2,(H,24,25);2-13,16,23H,14-15,17H2,1H3;2-8,11H,9-10,16H2,1H3
InChIKeySHYDUDKIZIBGAE-UHFFFAOYSA-N
MW972.29 g/mol
LogP12.20
Rot. Bonds18

About 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide

2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide (PubChem CID 160840316) has the molecular formula C59H61N3O6S2 and a molecular weight of 972.29 g/mol. Its IUPAC name is 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound Name2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide
PubChem CID160840316
Molecular FormulaC59H61N3O6S2
Molecular Weight972.29 g/mol
Exact Mass971.40
IUPAC Name2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide
SMILESCc1ccc(CCc2ccccc2)cc1N.Cc1ccc(CCc2ccccc2)cc1NS(=O)(=O)Cc1ccccc1.O=C(O)c1ccc(CCc2ccccc2)cc1NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H21NO4S.C22H23NO2S.C15H17N/c24-22(25)20-14-13-18(12-11-17-7-3-1-4-8-17)15-21(20)23-28(26,27)16-19-9-5-2-6-10-19;1-18-12-13-20(15-14-19-8-4-2-5-9-19)16-22(18)23-26(24,25)17-21-10-6-3-7-11-21;1-12-7-8-14(11-15(12)16)10-9-13-5-3-2-4-6-13/h1-10,13-15,23H,11-12,16H2,(H,24,25);2-13,16,23H,14-15,17H2,1H3;2-8,11H,9-10,16H2,1H3
InChIKeySHYDUDKIZIBGAE-UHFFFAOYSA-N
XLogP12.20
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.29
LogP ≤ 512.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide?
The IUPAC name of 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide (CID 160840316) is 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide is Cc1ccc(CCc2ccccc2)cc1N.Cc1ccc(CCc2ccccc2)cc1NS(=O)(=O)Cc1ccccc1.O=C(O)c1ccc(CCc2ccccc2)cc1NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide?
The InChIKey is SHYDUDKIZIBGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S.C22H23NO2S.C15H17N/c24-22(25)20-14-13-18(12-11-17-7-3-1-4-8-17)15-21(20)23-28(26,27)16-19-9-5-2-6-10-19;1-18-12-13-20(15-14-19-8-4-2-5-9-19)16-22(18)23-26(24,25)17-21-10-6-3-7-11-21;1-12-7-8-14(11-15(12)16)10-9-13-5-3-2-4-6-13/h1-10,13-15,23H,11-12,16H2,(H,24,25);2-13,16,23H,14-15,17H2,1H3;2-8,11H,9-10,16H2,1H3.
What are the key properties of 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide?
2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide has a molecular weight of 972.29 g/mol, XLogP of 12.20, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylamino)-4-(2-phenylethyl)benzoic acid;2-methyl-5-(2-phenylethyl)aniline;N-[2-methyl-5-(2-phenylethyl)phenyl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 160840316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).