1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea

C32H48N4O7S2 — CID 23176150

IUPAC1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea
SMILESCCCCCCCCCCCCCCC(=O)C(NC(=O)NS(=O)(=O)c1ccc(C)cc1)NC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H48N4O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29(37)30(33-31(38)35-44(40,41)27-21-17-25(2)18-22-27)34-32(39)36-45(42,43)28-23-19-26(3)20-24-28/h17-24,30H,4-16H2,1-3H3,(H2,33,35,38)(H2,34,36,39)
InChIKeyXERFVCCHQMCYSL-UHFFFAOYSA-N
MW664.89 g/mol
LogP5.97
Rot. Bonds20

About 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea

1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea (PubChem CID 23176150) has the molecular formula C32H48N4O7S2 and a molecular weight of 664.89 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea
PubChem CID23176150
Molecular FormulaC32H48N4O7S2
Molecular Weight664.89 g/mol
Exact Mass664.30
IUPAC Name1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea
SMILESCCCCCCCCCCCCCCC(=O)C(NC(=O)NS(=O)(=O)c1ccc(C)cc1)NC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H48N4O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29(37)30(33-31(38)35-44(40,41)27-21-17-25(2)18-22-27)34-32(39)36-45(42,43)28-23-19-26(3)20-24-28/h17-24,30H,4-16H2,1-3H3,(H2,33,35,38)(H2,34,36,39)
InChIKeyXERFVCCHQMCYSL-UHFFFAOYSA-N
XLogP5.97
TPSA167.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylphenyl)sulfonyloctanamide
CID 13094109
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(4-methylphenyl)sulfonyl-3-(4-octadecanoylphenyl)urea
CID 21459629
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]-N-propylpropanamide
CID 9452306
1-(4-methylphenyl)sulfonyl-1-methylsulfanyltridecan-2-one
CID 12957087
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
(2S)-2-[(4-methylphenyl)sulfonylcarbamoylamino]propanoic acid
CID 36691003
1-(4-butylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 3515825
1-benzhydryl-3-(4-methylphenyl)sulfonylurea
CID 1124078
N-(4-aminophenyl)sulfonyloctadecanamide;titanium
CID 87794526
(2R)-N-hexyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 7230015

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea (CID 23176150) is 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea is CCCCCCCCCCCCCCC(=O)C(NC(=O)NS(=O)(=O)c1ccc(C)cc1)NC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea?
The InChIKey is XERFVCCHQMCYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-29(37)30(33-31(38)35-44(40,41)27-21-17-25(2)18-22-27)34-32(39)36-45(42,43)28-23-19-26(3)20-24-28/h17-24,30H,4-16H2,1-3H3,(H2,33,35,38)(H2,34,36,39).
What are the key properties of 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea?
1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea has a molecular weight of 664.89 g/mol, XLogP of 5.97, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-3-[1-[(4-methylphenyl)sulfonylcarbamoylamino]-2-oxohexadecyl]urea is sourced from PubChem (CID 23176150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).