5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide

C21H25N3O6S — CID 39753370

IUPAC5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C21H25N3O6S/c1-15-7-8-16(24(26)27)13-19(15)22-21(25)18-14-17(9-10-20(18)30-2)31(28,29)23-11-5-3-4-6-12-23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,25)
InChIKeyZIQWMWCFWMOVFV-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.73
Rot. Bonds6

About 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide

5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide (PubChem CID 39753370) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
PubChem CID39753370
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C21H25N3O6S/c1-15-7-8-16(24(26)27)13-19(15)22-21(25)18-14-17(9-10-20(18)30-2)31(28,29)23-11-5-3-4-6-12-23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,25)
InChIKeyZIQWMWCFWMOVFV-UHFFFAOYSA-N
XLogP3.73
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 19257937
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methylphenyl)benzamide
CID 7946811
2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-nitrobenzamide
CID 26065828
(3S)-1-(4-methoxy-3-methylphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 41302269
(3R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 2243365
2-methoxy-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-methylbenzamide
CID 9046765
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
N-(5-chloro-2-methoxyphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 4781950
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
2-methoxy-5-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25498860
4-methyl-N-(2-methyl-5-nitrophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 8991630

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide (CID 39753370) is 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide?
The InChIKey is ZIQWMWCFWMOVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-15-7-8-16(24(26)27)13-19(15)22-21(25)18-14-17(9-10-20(18)30-2)31(28,29)23-11-5-3-4-6-12-23/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,22,25).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide?
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide has a molecular weight of 447.51 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide is sourced from PubChem (CID 39753370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).