7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate

C37H40N4O10S2 — CID 23070388

IUPAC7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1cccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCCCCCCCOC(=O)c3cccc(NC(=O)NS(=O)(=O)c4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C37H40N4O10S2/c1-26-12-8-18-32(22-26)52(46,47)40-36(44)38-30-16-10-14-28(24-30)34(42)50-20-6-4-3-5-7-21-51-35(43)29-15-11-17-31(25-29)39-37(45)41-53(48,49)33-19-9-13-27(2)23-33/h8-19,22-25H,3-7,20-21H2,1-2H3,(H2,38,40,44)(H2,39,41,45)
InChIKeyNRTOKOWGEXJYSO-UHFFFAOYSA-N
MW764.88 g/mol
LogP6.29
Rot. Bonds16

About 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate

7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate (PubChem CID 23070388) has the molecular formula C37H40N4O10S2 and a molecular weight of 764.88 g/mol. Its IUPAC name is 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate.

Molecular Properties

Compound Name7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
PubChem CID23070388
Molecular FormulaC37H40N4O10S2
Molecular Weight764.88 g/mol
Exact Mass764.22
IUPAC Name7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
SMILESCc1cccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCCCCCCCOC(=O)c3cccc(NC(=O)NS(=O)(=O)c4cccc(C)c4)c3)c2)c1
InChIInChI=1S/C37H40N4O10S2/c1-26-12-8-18-32(22-26)52(46,47)40-36(44)38-30-16-10-14-28(24-30)34(42)50-20-6-4-3-5-7-21-51-35(43)29-15-11-17-31(25-29)39-37(45)41-53(48,49)33-19-9-13-27(2)23-33/h8-19,22-25H,3-7,20-21H2,1-2H3,(H2,38,40,44)(H2,39,41,45)
InChIKeyNRTOKOWGEXJYSO-UHFFFAOYSA-N
XLogP6.29
TPSA203.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate with MolForge

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Related Compounds

2-[2-[2-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyethoxy]ethoxy]ethyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 90797650
3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoic acid
CID 90959101
4-(carbamoylamino)sulfanylbutyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 87975674
benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869
3-methyl-N-[3-(phenylcarbamoylsulfamoyl)phenyl]benzamide
CID 139878378
butyl 3-[(2-chlorophenyl)sulfonylcarbamoylamino]benzoate
CID 22564863
9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564965
heptadecyl 3-methylbenzoate
CID 530478
2-(3-methylphenoxy)ethyl 3-(benzenesulfonamido)benzoate
CID 7571434
3-[(4-carboxyphenyl)sulfonylcarbamoylamino]benzoic acid
CID 67689282
(3-methylphenyl)sulfonylurea
CID 46224904
(2-chlorophenyl) 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564866

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate?
The IUPAC name of 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate (CID 23070388) is 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate.
What is the SMILES notation for 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate?
The canonical SMILES for 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate is Cc1cccc(S(=O)(=O)NC(=O)Nc2cccc(C(=O)OCCCCCCCOC(=O)c3cccc(NC(=O)NS(=O)(=O)c4cccc(C)c4)c3)c2)c1.
What is the InChIKey of 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate?
The InChIKey is NRTOKOWGEXJYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N4O10S2/c1-26-12-8-18-32(22-26)52(46,47)40-36(44)38-30-16-10-14-28(24-30)34(42)50-20-6-4-3-5-7-21-51-35(43)29-15-11-17-31(25-29)39-37(45)41-53(48,49)33-19-9-13-27(2)23-33/h8-19,22-25H,3-7,20-21H2,1-2H3,(H2,38,40,44)(H2,39,41,45).
What are the key properties of 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate?
7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate has a molecular weight of 764.88 g/mol, XLogP of 6.29, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoyl]oxyheptyl 3-[(3-methylphenyl)sulfonylcarbamoylamino]benzoate is sourced from PubChem (CID 23070388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).