(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate

C19H20N2O6S — CID 7900975

IUPAC(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H20N2O6S/c22-19(27-17-10-8-16(9-11-17)21(23)24)15-6-5-7-18(14-15)28(25,26)20-12-3-1-2-4-13-20/h5-11,14H,1-4,12-13H2
InChIKeyLJWSOOLPDYCSEU-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.38
Rot. Bonds5

About (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate

(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 7900975) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID7900975
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H20N2O6S/c22-19(27-17-10-8-16(9-11-17)21(23)24)15-6-5-7-18(14-15)28(25,26)20-12-3-1-2-4-13-20/h5-11,14H,1-4,12-13H2
InChIKeyLJWSOOLPDYCSEU-UHFFFAOYSA-N
XLogP3.38
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-bromophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 1089400
phenyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3927953
(4-acetylphenyl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 3915580
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
naphthalen-2-yl 3-(azepan-1-ylsulfonyl)benzoate
CID 2677398
(4-acetamidophenyl) 3-piperidin-1-ylsulfonylbenzoate
CID 26188153
[4-(4-cyanophenyl)phenyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 4016936
N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41262654
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
CID 2370710
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 42963305

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate (CID 7900975) is (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is LJWSOOLPDYCSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c22-19(27-17-10-8-16(9-11-17)21(23)24)15-6-5-7-18(14-15)28(25,26)20-12-3-1-2-4-13-20/h5-11,14H,1-4,12-13H2.
What are the key properties of (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate?
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 404.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 7900975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).