4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide

C30H34N4O4S2 — CID 101153832

IUPAC4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccn2)CCN(CCc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H34N4O4S2/c1-25-9-13-29(14-10-25)39(35,36)33(21-17-27-7-3-5-19-31-27)23-24-34(22-18-28-8-4-6-20-32-28)40(37,38)30-15-11-26(2)12-16-30/h3-16,19-20H,17-18,21-24H2,1-2H3
InChIKeyMPRQUWHXZDLFSH-UHFFFAOYSA-N
MW578.76 g/mol
LogP4.26
Rot. Bonds13

About 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide

4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide (PubChem CID 101153832) has the molecular formula C30H34N4O4S2 and a molecular weight of 578.76 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
PubChem CID101153832
Molecular FormulaC30H34N4O4S2
Molecular Weight578.76 g/mol
Exact Mass578.20
IUPAC Name4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCc2ccccn2)CCN(CCc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H34N4O4S2/c1-25-9-13-29(14-10-25)39(35,36)33(21-17-27-7-3-5-19-31-27)23-24-34(22-18-28-8-4-6-20-32-28)40(37,38)30-15-11-26(2)12-16-30/h3-16,19-20H,17-18,21-24H2,1-2H3
InChIKeyMPRQUWHXZDLFSH-UHFFFAOYSA-N
XLogP4.26
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.76
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-Methyl-N-pyridin-2-ylmethyl-benzenesulfonamide
CID 731623
3-(1-Tosylpyrrolidin-2-yl)pyridine
CID 2738278
N,N-bis(pyridin-2-ylmethyl)benzenesulfonamide
CID 2738468
4-(2-Pyridin-2-ylethynyl)benzenesulfonamide
CID 44452471
(R)-1-(4-tert-butylphenylsulfonyl)-2-methyl-4-(3-(pyridin-4-yl)propyl)piperazine
CID 44564924
2,4-dimethyl-N-(2-pyridinylmethyl)benzenesulfonamide
CID 775793
1-[(4-Methylphenyl)sulfonyl]-4-(pyridin-3-ylmethyl)piperazine
CID 873509
8-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)quinoline
CID 2870276
1-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 16233014
4-Phenyl-1-(8-quinolylsulfonyl)piperazine
CID 1356333
3-(4-Methanesulfonyl-phenyl)-5-methyl-[2,3'']bipyridinyl
CID 9967049
3-[(4-Methylpiperazin-1-yl)methyl]-1-(4-propan-2-ylphenyl)sulfonylindole
CID 9979009

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide (CID 101153832) is 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCc2ccccn2)CCN(CCc2ccccn2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
The InChIKey is MPRQUWHXZDLFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4S2/c1-25-9-13-29(14-10-25)39(35,36)33(21-17-27-7-3-5-19-31-27)23-24-34(22-18-28-8-4-6-20-32-28)40(37,38)30-15-11-26(2)12-16-30/h3-16,19-20H,17-18,21-24H2,1-2H3.
What are the key properties of 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide?
4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide has a molecular weight of 578.76 g/mol, XLogP of 4.26, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(4-methylphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]ethyl]-N-(2-pyridin-2-ylethyl)benzenesulfonamide is sourced from PubChem (CID 101153832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).