[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate

C21H22ClN3O7S — CID 71904991

IUPAC[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C21H22ClN3O7S/c22-18-10-9-17(33(30,31)24-11-3-1-2-4-12-24)13-19(18)23-20(26)14-32-21(27)15-5-7-16(8-6-15)25(28)29/h5-10,13H,1-4,11-12,14H2,(H,23,26)
InChIKeyXJRDZAHDRJTXBR-UHFFFAOYSA-N
MW495.94 g/mol
LogP3.61
Rot. Bonds7

About [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate (PubChem CID 71904991) has the molecular formula C21H22ClN3O7S and a molecular weight of 495.94 g/mol. Its IUPAC name is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
PubChem CID71904991
Molecular FormulaC21H22ClN3O7S
Molecular Weight495.94 g/mol
Exact Mass495.09
IUPAC Name[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C21H22ClN3O7S/c22-18-10-9-17(33(30,31)24-11-3-1-2-4-12-24)13-19(18)23-20(26)14-32-21(27)15-5-7-16(8-6-15)25(28)29/h5-10,13H,1-4,11-12,14H2,(H,23,26)
InChIKeyXJRDZAHDRJTXBR-UHFFFAOYSA-N
XLogP3.61
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.61
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-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545234
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801067
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 4620320
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522311
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916479
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513462
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-nitrobenzoate
CID 7834952
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 4802374

Frequently Asked Questions

What is the IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate (CID 71904991) is [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate is O=C(COC(=O)c1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is XJRDZAHDRJTXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O7S/c22-18-10-9-17(33(30,31)24-11-3-1-2-4-12-24)13-19(18)23-20(26)14-32-21(27)15-5-7-16(8-6-15)25(28)29/h5-10,13H,1-4,11-12,14H2,(H,23,26).
What are the key properties of [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate?
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate has a molecular weight of 495.94 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 71904991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).