[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate

C34H52N2O6S — CID 102112450

IUPAC[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
SMILESCCCCCCCCCCNC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)NCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C34H52N2O6S/c1-3-5-7-9-11-13-15-17-27-35-33(37)41-29-19-23-31(24-20-29)43(39,40)32-25-21-30(22-26-32)42-34(38)36-28-18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-28H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyZLWPRGOMGIVLFH-UHFFFAOYSA-N
MW616.87 g/mol
LogP8.98
Rot. Bonds22

About [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate

[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate (PubChem CID 102112450) has the molecular formula C34H52N2O6S and a molecular weight of 616.87 g/mol. Its IUPAC name is [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate.

Molecular Properties

Compound Name[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
PubChem CID102112450
Molecular FormulaC34H52N2O6S
Molecular Weight616.87 g/mol
Exact Mass616.35
IUPAC Name[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate
SMILESCCCCCCCCCCNC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)NCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C34H52N2O6S/c1-3-5-7-9-11-13-15-17-27-35-33(37)41-29-19-23-31(24-20-29)43(39,40)32-25-21-30(22-26-32)42-34(38)36-28-18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-28H2,1-2H3,(H,35,37)(H,36,38)
InChIKeyZLWPRGOMGIVLFH-UHFFFAOYSA-N
XLogP8.98
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.87
LogP ≤ 58.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(hexylcarbamoyloxy)benzoate
CID 42646580
[4-[4-(butylcarbamoyloxy)phenyl]phenyl] N-butylcarbamate
CID 100978382
(4-ethoxyphenyl) N-[6-[(4-ethoxyphenoxy)carbonylamino]hexyl]carbamate
CID 67180754
(4-aminophenyl) N-butylcarbamate
CID 126552960
[4-(4-hydroxyphenyl)sulfonylphenyl] decanoate
CID 23320388
(4-acetyl-3-hydroxyphenyl) N-octylcarbamate
CID 22971769
[3,5-bis(butylcarbamoyloxy)phenyl] N-butylcarbamate
CID 139198999
methyl 4-[6-[(4-methoxycarbonylphenoxy)carbonylamino]hexylcarbamoyloxy]benzoate
CID 2834246
[4-[[3,5-bis[[4-(butylcarbamoyloxy)phenyl]methyl]phenyl]methyl]phenyl] N-butylcarbamate
CID 101189990
sodium 4-[5-(nonanoylamino)pentanoyloxy]benzenesulfonate
CID 23682249
4-heptacosanoyloxybenzenesulfonic acid
CID 56605558
4-octacosanoyloxybenzenesulfonic acid
CID 56632110

Frequently Asked Questions

What is the IUPAC name of [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate?
The IUPAC name of [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate (CID 102112450) is [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate.
What is the SMILES notation for [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate?
The canonical SMILES for [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate is CCCCCCCCCCNC(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)NCCCCCCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate?
The InChIKey is ZLWPRGOMGIVLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O6S/c1-3-5-7-9-11-13-15-17-27-35-33(37)41-29-19-23-31(24-20-29)43(39,40)32-25-21-30(22-26-32)42-34(38)36-28-18-16-14-12-10-8-6-4-2/h19-26H,3-18,27-28H2,1-2H3,(H,35,37)(H,36,38).
What are the key properties of [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate?
[4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate has a molecular weight of 616.87 g/mol, XLogP of 8.98, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(decylcarbamoyloxy)phenyl]sulfonylphenyl] N-decylcarbamate is sourced from PubChem (CID 102112450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).