4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide

C30H48N4O8S2 — CID 588951

IUPAC4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCOCCOCCN(CCNS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C30H48N4O8S2/c1-27-3-7-29(8-4-27)43(35,36)31-11-13-33-15-19-39-23-25-41-21-17-34(18-22-42-26-24-40-20-16-33)14-12-32-44(37,38)30-9-5-28(2)6-10-30/h3-10,31-32H,11-26H2,1-2H3
InChIKeyNGTUTZMSURWQHE-UHFFFAOYSA-N
MW656.87 g/mol
LogP1.24
Rot. Bonds10

About 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide

4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide (PubChem CID 588951) has the molecular formula C30H48N4O8S2 and a molecular weight of 656.87 g/mol. Its IUPAC name is 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide
PubChem CID588951
Molecular FormulaC30H48N4O8S2
Molecular Weight656.87 g/mol
Exact Mass656.29
IUPAC Name4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCOCCOCCN(CCNS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1
InChIInChI=1S/C30H48N4O8S2/c1-27-3-7-29(8-4-27)43(35,36)31-11-13-33-15-19-39-23-25-41-21-17-34(18-22-42-26-24-40-20-16-33)14-12-32-44(37,38)30-9-5-28(2)6-10-30/h3-10,31-32H,11-26H2,1-2H3
InChIKeyNGTUTZMSURWQHE-UHFFFAOYSA-N
XLogP1.24
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.87
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-Morpholino-2-(p-toluenesulfonyl)aminoethane
CID 567713
N,N'-[oxybis(ethane-2,1-diyl)]bis(4-methylbenzenesulfonamide)
CID 651995
7,16-Bis-(toluene-4-sulfonyl)-1,4,10,13-tetraoxa-7,16-diaza-cyclooctadecane
CID 2829024
(1Z)-N'-[(4-methylphenyl)sulfonyl]-2-morpholin-4-yl-N-{2-[(phenylsulfonyl)amino]ethyl}ethanimidamide
CID 3239117
N-(2-methoxyethyl)-4-[4-(2-methoxyethylsulfamoyl)phenyl]benzenesulfonamide
CID 3240751
4-methyl-N-(2-{2-[2-(2-{[(4-methylphenyl)sulfonyl]amino}ethoxy)ethoxy]ethoxy}ethyl)benzenesulfonamide
CID 4213527
16-[(4-Methylphenyl)sulfonyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 3091087
N,N'-bis(2-morpholin-4-ylethyl)-1,1'-biphenyl-4,4'-disulfonamide
CID 20967100
4-Methyl-N-[1-methyl-2-oxo-2-(1,4,7,10-tetraoxa-13-aza-cyclopentadec-13-yl)-ethyl]-benzenesulfonamide
CID 3095256
(1E)-N'-[(4-methylphenyl)sulfonyl]-N-(2-{[(4-methylphenyl)sulfonyl]amino}ethyl)-2-morpholin-4-ylethanimidamide
CID 3236967
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]ethyl-methylsulfonylamino]ethyl]benzenesulfonamide
CID 3245216
5,8-Bis[(4-methylphenyl)sulfonyl]octahydro[1,4]dioxino[2,3-b]pyrazine
CID 3739687

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide (CID 588951) is 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN2CCOCCOCCN(CCNS(=O)(=O)c3ccc(C)cc3)CCOCCOCC2)cc1.
What is the InChIKey of 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide?
The InChIKey is NGTUTZMSURWQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O8S2/c1-27-3-7-29(8-4-27)43(35,36)31-11-13-33-15-19-39-23-25-41-21-17-34(18-22-42-26-24-40-20-16-33)14-12-32-44(37,38)30-9-5-28(2)6-10-30/h3-10,31-32H,11-26H2,1-2H3.
What are the key properties of 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide?
4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide has a molecular weight of 656.87 g/mol, XLogP of 1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[16-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 588951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).