2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide

C22H20ClN3O6S — CID 24605335

IUPAC2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H20ClN3O6S/c1-32-18-9-5-6-16(12-18)14-24-22(27)15-25(17-7-3-2-4-8-17)33(30,31)19-10-11-20(23)21(13-19)26(28)29/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyUPVGGGQJXRSBOR-UHFFFAOYSA-N
MW489.94 g/mol
LogP3.77
Rot. Bonds9

About 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide

2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 24605335) has the molecular formula C22H20ClN3O6S and a molecular weight of 489.94 g/mol. Its IUPAC name is 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID24605335
Molecular FormulaC22H20ClN3O6S
Molecular Weight489.94 g/mol
Exact Mass489.08
IUPAC Name2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H20ClN3O6S/c1-32-18-9-5-6-16(12-18)14-24-22(27)15-25(17-7-3-2-4-8-17)33(30,31)19-10-11-20(23)21(13-19)26(28)29/h2-13H,14-15H2,1H3,(H,24,27)
InChIKeyUPVGGGQJXRSBOR-UHFFFAOYSA-N
XLogP3.77
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 53.77
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

N-[(3-methoxyphenyl)methyl]-2-(N-(3-methylphenyl)sulfonylanilino)acetamide
CID 24609009
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3109573
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 126033598
2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(3,5-difluorophenyl)acetamide
CID 24581492
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 30209119
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53280506
N-[(2-chlorophenyl)methyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 53279173
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 53279043
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2897162

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide (CID 24605335) is 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is UPVGGGQJXRSBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O6S/c1-32-18-9-5-6-16(12-18)14-24-22(27)15-25(17-7-3-2-4-8-17)33(30,31)19-10-11-20(23)21(13-19)26(28)29/h2-13H,14-15H2,1H3,(H,24,27).
What are the key properties of 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide?
2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 489.94 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 24605335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).