[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

C22H25N3O7S — CID 42963305

IUPAC[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O7S/c1-16(21(26)23-18-9-7-10-19(15-18)25(28)29)32-22(27)17-8-6-11-20(14-17)33(30,31)24-12-4-2-3-5-13-24/h6-11,14-16H,2-5,12-13H2,1H3,(H,23,26)
InChIKeyMTAAGENWTIEULY-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.34
Rot. Bonds7

About [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate

[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (PubChem CID 42963305) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.

Molecular Properties

Compound Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
PubChem CID42963305
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H25N3O7S/c1-16(21(26)23-18-9-7-10-19(15-18)25(28)29)32-22(27)17-8-6-11-20(14-17)33(30,31)24-12-4-2-3-5-13-24/h6-11,14-16H,2-5,12-13H2,1H3,(H,23,26)
InChIKeyMTAAGENWTIEULY-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
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

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 24982896
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55313272
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 2545052
[(2S)-1-anilino-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557001
(2S)-2-(3-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7865173
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 42974485
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 46624251

Frequently Asked Questions

What is the IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The IUPAC name of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate (CID 42963305) is [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate.
What is the SMILES notation for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The canonical SMILES for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
The InChIKey is MTAAGENWTIEULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-16(21(26)23-18-9-7-10-19(15-18)25(28)29)32-22(27)17-8-6-11-20(14-17)33(30,31)24-12-4-2-3-5-13-24/h6-11,14-16H,2-5,12-13H2,1H3,(H,23,26).
What are the key properties of [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate?
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate has a molecular weight of 475.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate is sourced from PubChem (CID 42963305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).