4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide

C32H48N4O9S2 — CID 3110902

IUPAC4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)C(CC)NS(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C32H48N4O9S2/c1-5-29(33-46(39,40)27-11-7-25(3)8-12-27)31(37)35-15-19-43-20-16-36(18-22-45-24-23-44-21-17-35)32(38)30(6-2)34-47(41,42)28-13-9-26(4)10-14-28/h7-14,29-30,33-34H,5-6,15-24H2,1-4H3
InChIKeyZAUYDHKSVFGBBZ-UHFFFAOYSA-N
MW696.89 g/mol
LogP1.84
Rot. Bonds10

About 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide

4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 3110902) has the molecular formula C32H48N4O9S2 and a molecular weight of 696.89 g/mol. Its IUPAC name is 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID3110902
Molecular FormulaC32H48N4O9S2
Molecular Weight696.89 g/mol
Exact Mass696.29
IUPAC Name4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)C(CC)NS(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C32H48N4O9S2/c1-5-29(33-46(39,40)27-11-7-25(3)8-12-27)31(37)35-15-19-43-20-16-36(18-22-45-24-23-44-21-17-35)32(38)30(6-2)34-47(41,42)28-13-9-26(4)10-14-28/h7-14,29-30,33-34H,5-6,15-24H2,1-4H3
InChIKeyZAUYDHKSVFGBBZ-UHFFFAOYSA-N
XLogP1.84
TPSA160.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.89
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[(2R)-1-morpholin-4-yl-1-oxobutan-2-yl]benzenesulfonamide
CID 27241664
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110901
N-(3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl)-4-methylbenzenesulfonamide
CID 134917744
4-methyl-N-[(2R)-4-methyl-1-[16-[(2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600524
4-methyl-N-[(2S,3S)-3-methyl-1-[16-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxopentan-2-yl]benzenesulfonamide
CID 124600522
4-methyl-N-[1-[16-[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 4263217
(2S)-2-tert-butyl-3-[(4-methylphenyl)sulfonylamino]-4-morpholin-4-yl-4-oxobutanoic acid
CID 159640251
4-methyl-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzenesulfonamide
CID 25271984
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
N-[4-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]sulfamoyl]phenyl]acetamide
CID 110285631
2-[(4-methylphenyl)sulfonylamino]butanoate
CID 4987554
4-methyl-N-[(1S,2R)-2-methyl-3-morpholin-4-yl-1-naphthalen-1-yl-3-oxopropyl]benzenesulfonamide
CID 24751692

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide (CID 3110902) is 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCOCCN(C(=O)C(CC)NS(=O)(=O)c2ccc(C)cc2)CCOCC1.
What is the InChIKey of 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is ZAUYDHKSVFGBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O9S2/c1-5-29(33-46(39,40)27-11-7-25(3)8-12-27)31(37)35-15-19-43-20-16-36(18-22-45-24-23-44-21-17-35)32(38)30(6-2)34-47(41,42)28-13-9-26(4)10-14-28/h7-14,29-30,33-34H,5-6,15-24H2,1-4H3.
What are the key properties of 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide?
4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 696.89 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 3110902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).