[(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate

C18H26N2O7S — CID 102195203

IUPAC[(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate
SMILESC=CC[C@@](CCCO)(CCCOC(C)=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O7S/c1-3-10-18(11-6-13-21,12-7-14-27-15(2)22)19-28(25,26)17-9-5-4-8-16(17)20(23)24/h3-5,8-9,19,21H,1,6-7,10-14H2,2H3/t18-/m1/s1
InChIKeyBCKVNADLLRVOGH-GOSISDBHSA-N
MW414.48 g/mol
LogP2.30
Rot. Bonds13

About [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate

[(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate (PubChem CID 102195203) has the molecular formula C18H26N2O7S and a molecular weight of 414.48 g/mol. Its IUPAC name is [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate.

Molecular Properties

Compound Name[(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate
PubChem CID102195203
Molecular FormulaC18H26N2O7S
Molecular Weight414.48 g/mol
Exact Mass414.15
IUPAC Name[(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate
SMILESC=CC[C@@](CCCO)(CCCOC(C)=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O7S/c1-3-10-18(11-6-13-21,12-7-14-27-15(2)22)19-28(25,26)17-9-5-4-8-16(17)20(23)24/h3-5,8-9,19,21H,1,6-7,10-14H2,2H3/t18-/m1/s1
InChIKeyBCKVNADLLRVOGH-GOSISDBHSA-N
XLogP2.30
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
CID 102051131
N-(3-methyl-2-oxobut-3-enyl)-2-nitrobenzenesulfonamide
CID 71423746
N-(3-hydroxypropyl)-2-nitrobenzenesulfonamide
CID 4145930
N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 61127909
2-[2-(2-nitrophenyl)sulfonylethylamino]ethyl acetate
CID 142673655
dimethyl 2-[4-[(2-nitrophenyl)sulfonyl-prop-2-enylamino]butyl]-2-prop-2-enylpropanedioate
CID 135080136
prop-2-enyl N-[3-[(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10497545
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
4-bromobutyl N-(2-nitrophenyl)sulfonylcarbamate
CID 155123526
[(2R)-4-hydroxy-1-[(2-nitrophenyl)sulfonylamino]butan-2-yl] acetate
CID 102137514
N-[(2R)-1-(4-hydroxybutylamino)propan-2-yl]-2-nitrobenzenesulfonamide
CID 122202507
prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate?
The IUPAC name of [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate (CID 102195203) is [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate.
What is the SMILES notation for [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate?
The canonical SMILES for [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate is C=CC[C@@](CCCO)(CCCOC(C)=O)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate?
The InChIKey is BCKVNADLLRVOGH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H26N2O7S/c1-3-10-18(11-6-13-21,12-7-14-27-15(2)22)19-28(25,26)17-9-5-4-8-16(17)20(23)24/h3-5,8-9,19,21H,1,6-7,10-14H2,2H3/t18-/m1/s1.
What are the key properties of [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate?
[(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate has a molecular weight of 414.48 g/mol, XLogP of 2.30, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(3-hydroxypropyl)-4-[(2-nitrophenyl)sulfonylamino]hept-6-enyl] acetate is sourced from PubChem (CID 102195203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).