1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea

C31H32N4O8S2 — CID 139757137

IUPAC1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OCCCOc3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H32N4O8S2/c1-22-4-16-28(17-5-22)44(38,39)34-30(36)32-24-8-12-26(13-9-24)42-20-3-21-43-27-14-10-25(11-15-27)33-31(37)35-45(40,41)29-18-6-23(2)7-19-29/h4-19H,3,20-21H2,1-2H3,(H2,32,34,36)(H2,33,35,37)
InChIKeyNHBJYHOUWMAWIA-UHFFFAOYSA-N
MW652.75 g/mol
LogP5.17
Rot. Bonds12

About 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea

1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea (PubChem CID 139757137) has the molecular formula C31H32N4O8S2 and a molecular weight of 652.75 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
PubChem CID139757137
Molecular FormulaC31H32N4O8S2
Molecular Weight652.75 g/mol
Exact Mass652.17
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OCCCOc3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H32N4O8S2/c1-22-4-16-28(17-5-22)44(38,39)34-30(36)32-24-8-12-26(13-9-24)42-20-3-21-43-27-14-10-25(11-15-27)33-31(37)35-45(40,41)29-18-6-23(2)7-19-29/h4-19H,3,20-21H2,1-2H3,(H2,32,34,36)(H2,33,35,37)
InChIKeyNHBJYHOUWMAWIA-UHFFFAOYSA-N
XLogP5.17
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
4-(4-methylphenoxy)-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 9219673
N-[4-[2-(4-methylphenoxy)ethylsulfamoyl]phenyl]acetamide
CID 2604521
1-(4-butylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 3515825
1-[3-(4-methylphenoxy)propyl]-3-(4-sulfamoylphenyl)urea
CID 108881255
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-(4-methylphenoxy)butanamide
CID 21173979
9-(4-methylphenyl)sulfonylnonyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564965

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea (CID 139757137) is 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(OCCCOc3ccc(NC(=O)NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea?
The InChIKey is NHBJYHOUWMAWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O8S2/c1-22-4-16-28(17-5-22)44(38,39)34-30(36)32-24-8-12-26(13-9-24)42-20-3-21-43-27-14-10-25(11-15-27)33-31(37)35-45(40,41)29-18-6-23(2)7-19-29/h4-19H,3,20-21H2,1-2H3,(H2,32,34,36)(H2,33,35,37).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea?
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea has a molecular weight of 652.75 g/mol, XLogP of 5.17, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea is sourced from PubChem (CID 139757137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).