2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide

C21H19N3O7S — CID 164629093

IUPAC2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide
SMILESCOc1ccc(NC(=O)c2c(N)cccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C21H19N3O7S/c1-30-17-11-6-13(12-18(17)31-2)23-21(25)20-16(22)4-3-5-19(20)32(28,29)15-9-7-14(8-10-15)24(26)27/h3-12H,22H2,1-2H3,(H,23,25)
InChIKeyHQSNQWHWMFPNLF-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.28
Rot. Bonds7

About 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide

2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide (PubChem CID 164629093) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide.

Molecular Properties

Compound Name2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide
PubChem CID164629093
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Name2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide
SMILESCOc1ccc(NC(=O)c2c(N)cccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C21H19N3O7S/c1-30-17-11-6-13(12-18(17)31-2)23-21(25)20-16(22)4-3-5-19(20)32(28,29)15-9-7-14(8-10-15)24(26)27/h3-12H,22H2,1-2H3,(H,23,25)
InChIKeyHQSNQWHWMFPNLF-UHFFFAOYSA-N
XLogP3.28
TPSA150.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 822743
N-(3-amino-4-methoxyphenyl)-3-nitrobenzamide
CID 43599838
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572
3-fluoro-4-methoxy-N-[4-(4-nitrophenyl)sulfonylphenyl]benzamide
CID 30996982
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
N-(3-hydroxy-4-methoxyphenyl)-4-nitrobenzamide
CID 7478754
N-(4-methoxy-3-nitrophenyl)-3-nitrobenzamide
CID 2307230
1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033987
2,6-dimethoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 4285710
N-(4-amino-3-methoxyphenyl)-2,6-difluorobenzamide
CID 61240247
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110
4-methoxy-3-(methylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 40742222

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide?
The IUPAC name of 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide (CID 164629093) is 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide.
What is the SMILES notation for 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide?
The canonical SMILES for 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide is COc1ccc(NC(=O)c2c(N)cccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide?
The InChIKey is HQSNQWHWMFPNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-30-17-11-6-13(12-18(17)31-2)23-21(25)20-16(22)4-3-5-19(20)32(28,29)15-9-7-14(8-10-15)24(26)27/h3-12H,22H2,1-2H3,(H,23,25).
What are the key properties of 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide?
2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide has a molecular weight of 457.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3,4-dimethoxyphenyl)-6-(4-nitrophenyl)sulfonylbenzamide is sourced from PubChem (CID 164629093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).