octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate

C31H48N2O5S — CID 19594257

IUPACoctadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C31H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-38-31(35)32-27-20-24-30(25-21-27)39(36,37)33-28-18-22-29(34)23-19-28/h18-25,33-34H,2-17,26H2,1H3,(H,32,35)
InChIKeyJDWPSJJSEDNWOJ-UHFFFAOYSA-N
MW560.80 g/mol
LogP9.00
Rot. Bonds21

About octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate

octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate (PubChem CID 19594257) has the molecular formula C31H48N2O5S and a molecular weight of 560.80 g/mol. Its IUPAC name is octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameoctadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate
PubChem CID19594257
Molecular FormulaC31H48N2O5S
Molecular Weight560.80 g/mol
Exact Mass560.33
IUPAC Nameoctadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1
InChIInChI=1S/C31H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-38-31(35)32-27-20-24-30(25-21-27)39(36,37)33-28-18-22-29(34)23-19-28/h18-25,33-34H,2-17,26H2,1H3,(H,32,35)
InChIKeyJDWPSJJSEDNWOJ-UHFFFAOYSA-N
XLogP9.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.80
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

pentyl N-[4-(phenylsulfamoyl)phenyl]carbamate
CID 2249987
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
decyl N-(4-hydroxyphenyl)carbamate
CID 139715215
octyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 54463320
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
N-(4-hydroxyphenyl)-4-pentoxybenzenesulfonamide
CID 18515517
heptyl N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]carbamate
CID 2250939
pentyl N-[4-[(2,5-dimethylphenyl)sulfamoyl]phenyl]carbamate
CID 2247161
butyl N-[4-[(2-iodophenyl)sulfamoyl]phenyl]carbamate
CID 2248835
4-heptanoyl-N-(4-hydroxyphenyl)benzenesulfonamide
CID 19594335
butyl N-[4-[(3-nitrophenyl)sulfamoyl]phenyl]carbamate
CID 2248452
dodecyl N-phenylcarbamate
CID 521818

Frequently Asked Questions

What is the IUPAC name of octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate?
The IUPAC name of octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate (CID 19594257) is octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate.
What is the SMILES notation for octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate?
The canonical SMILES for octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate is CCCCCCCCCCCCCCCCCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2)cc1.
What is the InChIKey of octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate?
The InChIKey is JDWPSJJSEDNWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-38-31(35)32-27-20-24-30(25-21-27)39(36,37)33-28-18-22-29(34)23-19-28/h18-25,33-34H,2-17,26H2,1H3,(H,32,35).
What are the key properties of octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate?
octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate has a molecular weight of 560.80 g/mol, XLogP of 9.00, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl N-[4-[(4-hydroxyphenyl)sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 19594257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).