hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate

C14H18N2O6S — CID 101484755

IUPAChept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate
SMILESC=CCC(CCC)OC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6S/c1-3-5-12(6-4-2)22-14(17)15-23(20,21)13-9-7-11(8-10-13)16(18)19/h3,7-10,12H,1,4-6H2,2H3,(H,15,17)
InChIKeyCKVLIMBUPQLTFR-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.75
Rot. Bonds8

About hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate

hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate (PubChem CID 101484755) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate.

Molecular Properties

Compound Namehept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate
PubChem CID101484755
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Namehept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate
SMILESC=CCC(CCC)OC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O6S/c1-3-5-12(6-4-2)22-14(17)15-23(20,21)13-9-7-11(8-10-13)16(18)19/h3,7-10,12H,1,4-6H2,2H3,(H,15,17)
InChIKeyCKVLIMBUPQLTFR-UHFFFAOYSA-N
XLogP2.75
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.75
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

[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
butan-2-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 20976288
2-methylhept-6-en-3-yl N-(4-nitrophenyl)sulfonylcarbamate
CID 101484747
N-(4-nitrophenyl)sulfonylpentanamide
CID 162405454
methyl N-[(4-nitrophenyl)sulfonylcarbamoyl]carbamate
CID 23049624
4-nitro-N-prop-2-enoxybenzenesulfonamide
CID 134371089
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204
N-(1-cyanobutyl)-4-nitrobenzenesulfonamide
CID 61122661
pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate
CID 170207075
dipentadecan-8-yl 5-[(4-nitrophenyl)sulfonylamino]nonanedioate
CID 164875602
methyl (2S)-2-[ethynyl-(4-nitrophenyl)sulfonylamino]pent-4-enoate
CID 100945411
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
CID 143782426

Frequently Asked Questions

What is the IUPAC name of hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate?
The IUPAC name of hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate (CID 101484755) is hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate.
What is the SMILES notation for hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate?
The canonical SMILES for hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate is C=CCC(CCC)OC(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate?
The InChIKey is CKVLIMBUPQLTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-3-5-12(6-4-2)22-14(17)15-23(20,21)13-9-7-11(8-10-13)16(18)19/h3,7-10,12H,1,4-6H2,2H3,(H,15,17).
What are the key properties of hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate?
hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate has a molecular weight of 342.37 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hept-1-en-4-yl N-(4-nitrophenyl)sulfonylcarbamate is sourced from PubChem (CID 101484755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).