4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide

C30H44N4O8S2 — CID 3110901

IUPAC4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCN(C(=O)C(CC)NS(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C30H44N4O8S2/c1-5-27(31-43(37,38)25-11-7-23(3)8-12-25)29(35)33-15-19-41-21-17-34(18-22-42-20-16-33)30(36)28(6-2)32-44(39,40)26-13-9-24(4)10-14-26/h7-14,27-28,31-32H,5-6,15-22H2,1-4H3
InChIKeyPUEHTZIETDQCKV-UHFFFAOYSA-N
MW652.84 g/mol
LogP1.82
Rot. Bonds10

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

4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide (PubChem CID 3110901) has the molecular formula C30H44N4O8S2 and a molecular weight of 652.84 g/mol. Its IUPAC name is 4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
PubChem CID3110901
Molecular FormulaC30H44N4O8S2
Molecular Weight652.84 g/mol
Exact Mass652.26
IUPAC Name4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCN(C(=O)C(CC)NS(=O)(=O)c2ccc(C)cc2)CCOCC1
InChIInChI=1S/C30H44N4O8S2/c1-5-27(31-43(37,38)25-11-7-23(3)8-12-25)29(35)33-15-19-41-21-17-34(18-22-42-20-16-33)30(36)28(6-2)32-44(39,40)26-13-9-24(4)10-14-26/h7-14,27-28,31-32H,5-6,15-22H2,1-4H3
InChIKeyPUEHTZIETDQCKV-UHFFFAOYSA-N
XLogP1.82
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.84
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-[13-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxobutan-2-yl]benzenesulfonamide
CID 3110902
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-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The IUPAC name of 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) is 4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCOCCN(C(=O)C(CC)NS(=O)(=O)c2ccc(C)cc2)CCOCC1.
What is the InChIKey of 4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide?
The InChIKey is PUEHTZIETDQCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O8S2/c1-5-27(31-43(37,38)25-11-7-23(3)8-12-25)29(35)33-15-19-41-21-17-34(18-22-42-20-16-33)30(36)28(6-2)32-44(39,40)26-13-9-24(4)10-14-26/h7-14,27-28,31-32H,5-6,15-22H2,1-4H3.
What are the key properties of 4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide?
4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide has a molecular weight of 652.84 g/mol, XLogP of 1.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-[10-[2-[(4-methylphenyl)sulfonylamino]butanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-1-oxobutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 3110901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).