N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide

C22H26N4O6S — CID 67628587

IUPACN-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide
SMILESNC(=O)CCc1ccc([N+](=O)[O-])cc1N(C(=O)C1CCCCCN1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26N4O6S/c23-21(27)13-11-16-10-12-17(26(29)30)15-20(16)25(22(28)19-9-5-2-6-14-24-19)33(31,32)18-7-3-1-4-8-18/h1,3-4,7-8,10,12,15,19,24H,2,5-6,9,11,13-14H2,(H2,23,27)
InChIKeyQOEMTINVWPFGIC-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.27
Rot. Bonds8

About N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide

N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide (PubChem CID 67628587) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide
PubChem CID67628587
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC NameN-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide
SMILESNC(=O)CCc1ccc([N+](=O)[O-])cc1N(C(=O)C1CCCCCN1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H26N4O6S/c23-21(27)13-11-16-10-12-17(26(29)30)15-20(16)25(22(28)19-9-5-2-6-14-24-19)33(31,32)18-7-3-1-4-8-18/h1,3-4,7-8,10,12,15,19,24H,2,5-6,9,11,13-14H2,(H2,23,27)
InChIKeyQOEMTINVWPFGIC-UHFFFAOYSA-N
XLogP2.27
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

(2S)-N-(4-methylphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 131711845
(2R)-N-(3-amino-3-oxopropyl)-N-benzylpiperidine-2-carboxamide
CID 104913263
N-[3-(benzylamino)-4-nitrophenyl]-N-phenylpiperidine-2-carboxamide
CID 67183429
(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 61165078
N-(3-phenylpropanoyl)piperidine-2-carbohydrazide
CID 23000717
N-(2-hydroxy-5-nitrophenyl)azepane-2-carboxamide
CID 107744864
(2S)-N-(3,4-dimethoxyphenyl)sulfonyl-N-(1,7-diphenylheptan-4-yl)piperidine-2-carboxamide
CID 70186026
4-nitro-2-(piperidin-2-ylmethyl)phenol
CID 117344884
(2S)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 57233599
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-cyclohexylacetamide
CID 1106221
benzyl N-[(2S)-pyrrolidine-2-carbonyl]-N-(4-sulfamoylphenyl)carbamate
CID 54062276
(2R)-N-(2-chloro-5-nitrophenyl)piperidine-2-carboxamide
CID 104913032

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide?
The IUPAC name of N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide (CID 67628587) is N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide.
What is the SMILES notation for N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide?
The canonical SMILES for N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide is NC(=O)CCc1ccc([N+](=O)[O-])cc1N(C(=O)C1CCCCCN1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide?
The InChIKey is QOEMTINVWPFGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c23-21(27)13-11-16-10-12-17(26(29)30)15-20(16)25(22(28)19-9-5-2-6-14-24-19)33(31,32)18-7-3-1-4-8-18/h1,3-4,7-8,10,12,15,19,24H,2,5-6,9,11,13-14H2,(H2,23,27).
What are the key properties of N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide?
N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide has a molecular weight of 474.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-3-oxopropyl)-5-nitrophenyl]-N-(benzenesulfonyl)azepane-2-carboxamide is sourced from PubChem (CID 67628587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).