1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine

C61H121N5O3S — CID 88503854

IUPAC1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)NS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.CCCCCCCCCCCCNCCCCCCCCCCCC
InChIInChI=1S/C37H70N4O3S.C24H51N/c1-7-9-11-13-15-17-19-21-23-25-30-41(31-26-24-22-20-18-16-14-12-10-8-2)40-45(43,44)39-37(42)38-36-34(32(3)4)28-27-29-35(36)33(5)6;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,7-26,30-31H2,1-6H3,(H2,38,39,42);25H,3-24H2,1-2H3
InChIKeyXLVXUJUQVGRLBO-UHFFFAOYSA-N
MW1004.74 g/mol
LogP19.37
Rot. Bonds50

About 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine

1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine (PubChem CID 88503854) has the molecular formula C61H121N5O3S and a molecular weight of 1004.74 g/mol. Its IUPAC name is 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine.

Molecular Properties

Compound Name1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine
PubChem CID88503854
Molecular FormulaC61H121N5O3S
Molecular Weight1004.74 g/mol
Exact Mass1003.92
IUPAC Name1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)NS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.CCCCCCCCCCCCNCCCCCCCCCCCC
InChIInChI=1S/C37H70N4O3S.C24H51N/c1-7-9-11-13-15-17-19-21-23-25-30-41(31-26-24-22-20-18-16-14-12-10-8-2)40-45(43,44)39-37(42)38-36-34(32(3)4)28-27-29-35(36)33(5)6;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,7-26,30-31H2,1-6H3,(H2,38,39,42);25H,3-24H2,1-2H3
InChIKeyXLVXUJUQVGRLBO-UHFFFAOYSA-N
XLogP19.37
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds50
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.74
LogP ≤ 519.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine with MolForge

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(hexylsulfamoyl)urea
CID 10667693
1-[2,6-di(propan-2-yl)phenyl]-3-[methyl(octadecyl)sulfamoyl]urea
CID 10578886
1-[2,6-di(propan-2-yl)phenyl]-3-octadecylurea
CID 10434973
1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea
CID 19611842
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
[2,6-di(propan-2-yl)phenyl] N-(dihexylsulfamoyl)carbamate
CID 10766697
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
sodium dibutylsulfamoyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]azanide
CID 10694102
1-[2,6-di(propan-2-yl)phenyl]-3-(2-undecylpyrazol-3-yl)urea
CID 19812020
1-(2,2-diethyldodecyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10049142

Frequently Asked Questions

What is the IUPAC name of 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine?
The IUPAC name of 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine (CID 88503854) is 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine.
What is the SMILES notation for 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine?
The canonical SMILES for 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine is CCCCCCCCCCCCN(CCCCCCCCCCCC)NS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.CCCCCCCCCCCCNCCCCCCCCCCCC.
What is the InChIKey of 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine?
The InChIKey is XLVXUJUQVGRLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N4O3S.C24H51N/c1-7-9-11-13-15-17-19-21-23-25-30-41(31-26-24-22-20-18-16-14-12-10-8-2)40-45(43,44)39-37(42)38-36-34(32(3)4)28-27-29-35(36)33(5)6;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2/h27-29,32-33,40H,7-26,30-31H2,1-6H3,(H2,38,39,42);25H,3-24H2,1-2H3.
What are the key properties of 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine?
1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine has a molecular weight of 1004.74 g/mol, XLogP of 19.37, 50 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine is sourced from PubChem (CID 88503854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).