[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

C25H34N2O7S — CID 10553612

IUPAC[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H34N2O7S/c1-14(2)19-10-9-11-20(15(3)4)24(19)34-35(31,32)26-25(28)33-23-21(16(5)6)12-18(27(29)30)13-22(23)17(7)8/h9-17H,1-8H3,(H,26,28)
InChIKeyVHMXGXMYHLDWBS-UHFFFAOYSA-N
MW506.62 g/mol
LogP6.50
Rot. Bonds9

About [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate

[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (PubChem CID 10553612) has the molecular formula C25H34N2O7S and a molecular weight of 506.62 g/mol. Its IUPAC name is [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.

Molecular Properties

Compound Name[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
PubChem CID10553612
Molecular FormulaC25H34N2O7S
Molecular Weight506.62 g/mol
Exact Mass506.21
IUPAC Name[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
SMILESCC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C25H34N2O7S/c1-14(2)19-10-9-11-20(15(3)4)24(19)34-35(31,32)26-25(28)33-23-21(16(5)6)12-18(27(29)30)13-22(23)17(7)8/h9-17H,1-8H3,(H,26,28)
InChIKeyVHMXGXMYHLDWBS-UHFFFAOYSA-N
XLogP6.50
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.62
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate
CID 10209327
(4-fluorophenyl) N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
CID 10834516
N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide
CID 158896077
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
6-methylheptyl N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate
CID 101053505
[2,6-di(propan-2-yl)phenyl] N-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-2-enoyl]sulfamate
CID 10207878
[2,6-di(propan-2-yl)phenyl] N-(2-cyclopentyl-2-phenylacetyl)sulfamate
CID 10297231
[2,6-di(propan-2-yl)phenoxy]sulfonyl acetate
CID 57208791
N,N-diethylethanamine;methyl N-(4-nitrophenoxy)sulfonylcarbamate
CID 110191135
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990116
[2-[(1R)-1-cyclopropylethyl]-6-propan-2-ylphenyl] N-propan-2-ylcarbamate
CID 118909693
[2,6-di(propan-2-yl)phenyl] N-(2-amino-2-phenylethyl)carbamate
CID 15675184

Frequently Asked Questions

What is the IUPAC name of [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The IUPAC name of [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate (CID 10553612) is [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate.
What is the SMILES notation for [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The canonical SMILES for [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is CC(C)c1cc([N+](=O)[O-])cc(C(C)C)c1OC(=O)NS(=O)(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
The InChIKey is VHMXGXMYHLDWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O7S/c1-14(2)19-10-9-11-20(15(3)4)24(19)34-35(31,32)26-25(28)33-23-21(16(5)6)12-18(27(29)30)13-22(23)17(7)8/h9-17H,1-8H3,(H,26,28).
What are the key properties of [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate?
[4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate has a molecular weight of 506.62 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-2,6-di(propan-2-yl)phenyl] N-[2,6-di(propan-2-yl)phenoxy]sulfonylcarbamate is sourced from PubChem (CID 10553612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).