2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate

C15H20N2O6S — CID 101484747

IUPAC2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate
SMILESC=CCCC(OC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C15H20N2O6S/c1-4-5-6-14(11(2)3)23-15(18)16-24(21,22)13-9-7-12(8-10-13)17(19)20/h4,7-11,14H,1,5-6H2,2-3H3,(H,16,18)
InChIKeyPGWFIIAQGVWOMG-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.00
Rot. Bonds8

About 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate

2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate (PubChem CID 101484747) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate.

Molecular Properties

Compound Name2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate
PubChem CID101484747
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate
SMILESC=CCCC(OC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C15H20N2O6S/c1-4-5-6-14(11(2)3)23-15(18)16-24(21,22)13-9-7-12(8-10-13)17(19)20/h4,7-11,14H,1,5-6H2,2-3H3,(H,16,18)
InChIKeyPGWFIIAQGVWOMG-UHFFFAOYSA-N
XLogP3.00
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 101484755
butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 20976288
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate
CID 23049624
[2-methyl-1-[(4-nitrophenyl)sulfonylamino]-1-oxopropan-2-yl] acetate
CID 130408658
4-nitro-N-prop-2-enoxybenzenesulfonamide
CID 134371089
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
propan-2-yl (2R)-4-bromo-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139765023
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370

Frequently Asked Questions

What is the IUPAC name of 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate?
The IUPAC name of 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate (CID 101484747) is 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate.
What is the SMILES notation for 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate?
The canonical SMILES for 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate is C=CCCC(OC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate?
The InChIKey is PGWFIIAQGVWOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-4-5-6-14(11(2)3)23-15(18)16-24(21,22)13-9-7-12(8-10-13)17(19)20/h4,7-11,14H,1,5-6H2,2-3H3,(H,16,18).
What are the key properties of 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate?
2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate has a molecular weight of 356.40 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate is sourced from PubChem (CID 101484747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).