[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate

C21H23N3O7S — CID 71904990

IUPAC[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23N3O7S/c25-20(15-31-21(26)16-8-10-18(11-9-16)24(27)28)22-17-6-5-7-19(14-17)32(29,30)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H,22,25)
InChIKeyYBFHNYNNRZXQTB-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.95
Rot. Bonds7

About [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate

[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 71904990) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID71904990
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C21H23N3O7S/c25-20(15-31-21(26)16-8-10-18(11-9-16)24(27)28)22-17-6-5-7-19(14-17)32(29,30)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H,22,25)
InChIKeyYBFHNYNNRZXQTB-UHFFFAOYSA-N
XLogP2.95
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 41280060
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3,5-dichlorobenzoate
CID 16523259
[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553567
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313696
ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
CID 25444278
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734

Frequently Asked Questions

What is the IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate (CID 71904990) is [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is YBFHNYNNRZXQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c25-20(15-31-21(26)16-8-10-18(11-9-16)24(27)28)22-17-6-5-7-19(14-17)32(29,30)23-12-3-1-2-4-13-23/h5-11,14H,1-4,12-13,15H2,(H,22,25).
What are the key properties of [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate?
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 461.50 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 71904990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).