ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate

C22H25N3O7S — CID 25444278

IUPACethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O7S/c1-2-32-22(27)17-12-16(13-19(14-17)25(28)29)21(26)23-18-8-7-9-20(15-18)33(30,31)24-10-5-3-4-6-11-24/h7-9,12-15H,2-6,10-11H2,1H3,(H,23,26)
InChIKeyRURZJANHRBHOOK-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.59
Rot. Bonds7

About ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate

ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate (PubChem CID 25444278) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
PubChem CID25444278
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Nameethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O7S/c1-2-32-22(27)17-12-16(13-19(14-17)25(28)29)21(26)23-18-8-7-9-20(15-18)33(30,31)24-10-5-3-4-6-11-24/h7-9,12-15H,2-6,10-11H2,1H3,(H,23,26)
InChIKeyRURZJANHRBHOOK-UHFFFAOYSA-N
XLogP3.59
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.59
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

N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
ethyl 3-[(4-methoxy-3-piperidin-1-ylsulfonylphenyl)carbamoyl]-5-nitrobenzoate
CID 26174256
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
ethyl 3-[(4-methyl-3-sulfamoylphenyl)carbamoyl]-5-nitrobenzoate
CID 46809534
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
diethyl 5-[(3-morpholin-4-ylsulfonylbenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874310
ethyl 3-nitro-5-[[2-(piperidine-1-carbonyl)phenyl]carbamoyl]benzoate
CID 18286678
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
5-methyl-4-nitro-N-(3-piperidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 55575767
1-O-methyl 3-O-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
CID 55314712

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate (CID 25444278) is ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate?
The InChIKey is RURZJANHRBHOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-2-32-22(27)17-12-16(13-19(14-17)25(28)29)21(26)23-18-8-7-9-20(15-18)33(30,31)24-10-5-3-4-6-11-24/h7-9,12-15H,2-6,10-11H2,1H3,(H,23,26).
What are the key properties of ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate?
ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate has a molecular weight of 475.52 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 25444278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).