2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide

C22H21N3O6S — CID 3109573

IUPAC2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O6S/c1-31-20-13-7-17(8-14-20)15-23-22(26)16-24(18-9-11-19(12-10-18)25(27)28)32(29,30)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyDHUOLEFUCQOYBU-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.12
Rot. Bonds9

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 3109573) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID3109573
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Name2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H21N3O6S/c1-31-20-13-7-17(8-14-20)15-23-22(26)16-24(18-9-11-19(12-10-18)25(27)28)32(29,30)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,23,26)
InChIKeyDHUOLEFUCQOYBU-UHFFFAOYSA-N
XLogP3.12
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.12
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-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methylphenyl)methyl]acetamide
CID 2896431
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(pyridin-4-ylmethyl)acetamide
CID 2897415
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 126033598
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 978493
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 28634203
2-(4-methoxy-N-(4-nitrophenyl)sulfonylanilino)acetic acid
CID 100525847
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 92679063
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 6065445
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 30882836
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2897162
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132746250

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide (CID 3109573) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN(c2ccc([N+](=O)[O-])cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is DHUOLEFUCQOYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-31-20-13-7-17(8-14-20)15-23-22(26)16-24(18-9-11-19(12-10-18)25(27)28)32(29,30)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 455.49 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3109573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).