[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate

C23H26N2O8S — CID 51925116

IUPAC[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H26N2O8S/c1-16-7-10-19(25(28)29)15-21(16)34(30,31)33-20-11-8-18(9-12-20)23(27)32-17(2)22(26)24-13-5-3-4-6-14-24/h7-12,15,17H,3-6,13-14H2,1-2H3/t17-/m1/s1
InChIKeyBHIJAGDPIAXNOV-QGZVFWFLSA-N
MW490.53 g/mol
LogP3.62
Rot. Bonds7

About [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate (PubChem CID 51925116) has the molecular formula C23H26N2O8S and a molecular weight of 490.53 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
PubChem CID51925116
Molecular FormulaC23H26N2O8S
Molecular Weight490.53 g/mol
Exact Mass490.14
IUPAC Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C23H26N2O8S/c1-16-7-10-19(25(28)29)15-21(16)34(30,31)33-20-11-8-18(9-12-20)23(27)32-17(2)22(26)24-13-5-3-4-6-14-24/h7-12,15,17H,3-6,13-14H2,1-2H3/t17-/m1/s1
InChIKeyBHIJAGDPIAXNOV-QGZVFWFLSA-N
XLogP3.62
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoic acid
CID 2339166
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 51518485
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
phenyl 2-methyl-5-nitrobenzenesulfonate
CID 2268936
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 8705295
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765022
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
CID 18080334
(1-morpholin-4-yl-1-oxopropan-2-yl) 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 16528598
[2-(2,5-difluorophenyl)-2-oxoethyl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate
CID 55307438
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 8977625
[1-(tert-butylamino)-1-oxopropan-2-yl] 4-(3-nitrophenyl)sulfonyloxybenzoate
CID 55418486

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
The IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate (CID 51925116) is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate.
What is the SMILES notation for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
The canonical SMILES for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(C(=O)O[C@H](C)C(=O)N2CCCCCC2)cc1.
What is the InChIKey of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
The InChIKey is BHIJAGDPIAXNOV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26N2O8S/c1-16-7-10-19(25(28)29)15-21(16)34(30,31)33-20-11-8-18(9-12-20)23(27)32-17(2)22(26)24-13-5-3-4-6-14-24/h7-12,15,17H,3-6,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate?
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate has a molecular weight of 490.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(2-methyl-5-nitrophenyl)sulfonyloxybenzoate is sourced from PubChem (CID 51925116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).