4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide

C19H27N3O6S3 — CID 3245216

IUPAC4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H27N3O6S3/c1-16-4-8-18(9-5-16)30(25,26)20-12-14-22(29(3,23)24)15-13-21-31(27,28)19-10-6-17(2)7-11-19/h4-11,20-21H,12-15H2,1-3H3
InChIKeyADPRVNQZXYZMEU-UHFFFAOYSA-N
MW489.64 g/mol
LogP0.82
Rot. Bonds11

About 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide

4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide (PubChem CID 3245216) has the molecular formula C19H27N3O6S3 and a molecular weight of 489.64 g/mol. Its IUPAC name is 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
PubChem CID3245216
Molecular FormulaC19H27N3O6S3
Molecular Weight489.64 g/mol
Exact Mass489.11
IUPAC Name4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H27N3O6S3/c1-16-4-8-18(9-5-16)30(25,26)20-12-14-22(29(3,23)24)15-13-21-31(27,28)19-10-6-17(2)7-11-19/h4-11,20-21H,12-15H2,1-3H3
InChIKeyADPRVNQZXYZMEU-UHFFFAOYSA-N
XLogP0.82
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[2-[(3-methylphenyl)methyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 113066743
N-[2-[butan-2-yl(methylsulfonyl)amino]ethyl]-4-methylbenzenesulfonamide
CID 113065645
4-fluoro-N-[2-[methylsulfonyl(propyl)amino]ethyl]benzenesulfonamide
CID 113064906
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-propan-2-ylamino]ethyl]benzenesulfonamide
CID 3989859
N-[2-(dimethylamino)ethyl]-4-methylbenzenesulfonamide;propane
CID 143460096
N-[2-[methylsulfonyl(propyl)amino]ethyl]benzenesulfonamide
CID 113064904
N-[2-[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl-[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide;cyclopropane
CID 160936209
N-[2-(2,5-dimethyl-N-methylsulfonylanilino)ethyl]-4-methylbenzenesulfonamide
CID 113068891
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 31836630
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-[2-[2-aminoethyl-[2-[bis[2-[bis[2-[(4-methylphenyl)sulfonylamino]ethyl]amino]ethyl]amino]ethyl]amino]ethyl]-4-methylbenzenesulfonamide
CID 88938847

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide (CID 3245216) is 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN(CCNS(=O)(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide?
The InChIKey is ADPRVNQZXYZMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6S3/c1-16-4-8-18(9-5-16)30(25,26)20-12-14-22(29(3,23)24)15-13-21-31(27,28)19-10-6-17(2)7-11-19/h4-11,20-21H,12-15H2,1-3H3.
What are the key properties of 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide?
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide has a molecular weight of 489.64 g/mol, XLogP of 0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 3245216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).