4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide

C34H41N3O7S3 — CID 23219895

IUPAC4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(CC(CCOCc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H41N3O7S3/c1-27-9-15-32(16-10-27)45(38,39)35-22-23-37(47(42,43)34-19-13-29(3)14-20-34)25-31(21-24-44-26-30-7-5-4-6-8-30)36-46(40,41)33-17-11-28(2)12-18-33/h4-20,31,35-36H,21-26H2,1-3H3
InChIKeyBBSJBJAGDYMPDW-UHFFFAOYSA-N
MW699.92 g/mol
LogP4.54
Rot. Bonds17

About 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide

4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide (PubChem CID 23219895) has the molecular formula C34H41N3O7S3 and a molecular weight of 699.92 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide
PubChem CID23219895
Molecular FormulaC34H41N3O7S3
Molecular Weight699.92 g/mol
Exact Mass699.21
IUPAC Name4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(CC(CCOCc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C34H41N3O7S3/c1-27-9-15-32(16-10-27)45(38,39)35-22-23-37(47(42,43)34-19-13-29(3)14-20-34)25-31(21-24-44-26-30-7-5-4-6-8-30)36-46(40,41)33-17-11-28(2)12-18-33/h4-20,31,35-36H,21-26H2,1-3H3
InChIKeyBBSJBJAGDYMPDW-UHFFFAOYSA-N
XLogP4.54
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.92
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonyl-[2-[2-[(4-methylphenyl)sulfonylamino]ethoxy]ethyl]amino]ethoxy]ethyl]benzenesulfonamide
CID 10532319
4-methyl-N-[(2S)-4-oxo-1-phenylmethoxybutan-2-yl]benzenesulfonamide
CID 135006308
N-[2-[benzyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 71677105
4-ethyl-N-(2-phenylmethoxyethyl)benzenesulfonamide
CID 139969428
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
CID 11361692
4-methyl-N-[(2S)-1-phenylpentan-2-yl]benzenesulfonamide
CID 45102181
2-[2-benzylsulfonyloxyethyl-(4-methylphenyl)sulfonylamino]ethyl phenylmethanesulfonate
CID 141138384
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
N-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-4-methylbenzenesulfonamide
CID 139969429

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide (CID 23219895) is 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN(CC(CCOCc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide?
The InChIKey is BBSJBJAGDYMPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O7S3/c1-27-9-15-32(16-10-27)45(38,39)35-22-23-37(47(42,43)34-19-13-29(3)14-20-34)25-31(21-24-44-26-30-7-5-4-6-8-30)36-46(40,41)33-17-11-28(2)12-18-33/h4-20,31,35-36H,21-26H2,1-3H3.
What are the key properties of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide?
4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide has a molecular weight of 699.92 g/mol, XLogP of 4.54, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonylamino]-4-phenylmethoxybutyl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 23219895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).