1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea

C33H52N2O3S — CID 19611842

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea
SMILESCCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C33H52N2O3S/c1-6-7-8-9-10-11-12-13-14-15-19-25-31(28-21-17-16-18-22-28)39(37,38)35-33(36)34-32-29(26(2)3)23-20-24-30(32)27(4)5/h16-18,20-24,26-27,31H,6-15,19,25H2,1-5H3,(H2,34,35,36)
InChIKeyPVMMLRYMYJEYSL-UHFFFAOYSA-N
MW556.86 g/mol
LogP9.83
Rot. Bonds18

About 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea

1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea (PubChem CID 19611842) has the molecular formula C33H52N2O3S and a molecular weight of 556.86 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea
PubChem CID19611842
Molecular FormulaC33H52N2O3S
Molecular Weight556.86 g/mol
Exact Mass556.37
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea
SMILESCCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C33H52N2O3S/c1-6-7-8-9-10-11-12-13-14-15-19-25-31(28-21-17-16-18-22-28)39(37,38)35-33(36)34-32-29(26(2)3)23-20-24-30(32)27(4)5/h16-18,20-24,26-27,31H,6-15,19,25H2,1-5H3,(H2,34,35,36)
InChIKeyPVMMLRYMYJEYSL-UHFFFAOYSA-N
XLogP9.83
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.86
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-decan-2-ylsulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10432503
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
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
dodecan-2-yl N-[[2,6-di(propan-2-yl)phenyl]carbamoyl]carbamate
CID 10025826
1-[(didodecylamino)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea;N-dodecyldodecan-1-amine
CID 88503854
2-[[2,6-di(propan-2-yl)phenyl]sulfamoyl]octanamide
CID 57289786
CID 87974912
CID 87974912
azane;1-phenyltridecane-1-sulfonic acid
CID 173413333
sodium;hydride;1-phenylheptadecane-1-sulfonic acid
CID 174686585
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea (CID 19611842) is 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea is CCCCCCCCCCCCCC(c1ccccc1)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea?
The InChIKey is PVMMLRYMYJEYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O3S/c1-6-7-8-9-10-11-12-13-14-15-19-25-31(28-21-17-16-18-22-28)39(37,38)35-33(36)34-32-29(26(2)3)23-20-24-30(32)27(4)5/h16-18,20-24,26-27,31H,6-15,19,25H2,1-5H3,(H2,34,35,36).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea?
1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea has a molecular weight of 556.86 g/mol, XLogP of 9.83, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(1-phenyltetradecylsulfonyl)urea is sourced from PubChem (CID 19611842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).