N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide

C23H27N3O6S3 — CID 175193129

IUPACN-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(C)cc2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H27N3O6S3/c1-17-4-10-20(11-5-17)33(27,28)24-16-23(25-34(29,30)21-12-6-18(2)7-13-21)26-35(31,32)22-14-8-19(3)9-15-22/h4-15,23-26H,16H2,1-3H3
InChIKeyLJMYTOQDFKBWGA-UHFFFAOYSA-N
MW537.69 g/mol
LogP2.17
Rot. Bonds10

About N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide

N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide (PubChem CID 175193129) has the molecular formula C23H27N3O6S3 and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
PubChem CID175193129
Molecular FormulaC23H27N3O6S3
Molecular Weight537.69 g/mol
Exact Mass537.11
IUPAC NameN-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(C)cc2)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H27N3O6S3/c1-17-4-10-20(11-5-17)33(27,28)24-16-23(25-34(29,30)21-12-6-18(2)7-13-21)26-35(31,32)22-14-8-19(3)9-15-22/h4-15,23-26H,16H2,1-3H3
InChIKeyLJMYTOQDFKBWGA-UHFFFAOYSA-N
XLogP2.17
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.69
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,3-bis[(4-methylphenyl)sulfonylamino]propanoic acid
CID 44722108
4-(4-methylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 70038697
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
N-(4-amino-2-methylbutyl)-4-methylbenzenesulfonamide
CID 66092322
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
3-[(4-chlorophenyl)sulfonylamino]-N-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 22004248

Frequently Asked Questions

What is the IUPAC name of N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide (CID 175193129) is N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(NS(=O)(=O)c2ccc(C)cc2)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is LJMYTOQDFKBWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6S3/c1-17-4-10-20(11-5-17)33(27,28)24-16-23(25-34(29,30)21-12-6-18(2)7-13-21)26-35(31,32)22-14-8-19(3)9-15-22/h4-15,23-26H,16H2,1-3H3.
What are the key properties of N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide?
N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 537.69 g/mol, XLogP of 2.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-bis[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 175193129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).