[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

C21H22ClN3O7S — CID 2545234

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H22ClN3O7S/c22-18-9-8-16(25(28)29)13-19(18)23-20(26)14-32-21(27)15-6-5-7-17(12-15)33(30,31)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14H2,(H,23,26)
InChIKeyOSAQRXMGICDWSW-UHFFFAOYSA-N
MW495.94 g/mol
LogP3.61
Rot. Bonds7

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate

[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 2545234) has the molecular formula C21H22ClN3O7S and a molecular weight of 495.94 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID2545234
Molecular FormulaC21H22ClN3O7S
Molecular Weight495.94 g/mol
Exact Mass495.09
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESO=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H22ClN3O7S/c22-18-9-8-16(25(28)29)13-19(18)23-20(26)14-32-21(27)15-6-5-7-17(12-15)33(30,31)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14H2,(H,23,26)
InChIKeyOSAQRXMGICDWSW-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-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313696
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904990
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802697
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510932
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 3277103
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 26916479
(2-anilino-2-oxoethyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 2545206
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2091220

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate (CID 2545234) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is O=C(COC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is OSAQRXMGICDWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O7S/c22-18-9-8-16(25(28)29)13-19(18)23-20(26)14-32-21(27)15-6-5-7-17(12-15)33(30,31)24-10-3-1-2-4-11-24/h5-9,12-13H,1-4,10-11,14H2,(H,23,26).
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate 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-(2-chloro-5-nitroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 2545234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).