2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide

C21H25N3O7S — CID 2898535

IUPAC2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O7S/c1-15-5-10-19(12-20(15)24(26)27)32(28,29)23(16-6-8-17(30-2)9-7-16)14-21(25)22-13-18-4-3-11-31-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,22,25)
InChIKeyWRWDTOQBTZCWBL-UHFFFAOYSA-N
MW463.51 g/mol
LogP2.40
Rot. Bonds9

About 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 2898535) has the molecular formula C21H25N3O7S and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID2898535
Molecular FormulaC21H25N3O7S
Molecular Weight463.51 g/mol
Exact Mass463.14
IUPAC Name2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESCOc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C21H25N3O7S/c1-15-5-10-19(12-20(15)24(26)27)32(28,29)23(16-6-8-17(30-2)9-7-16)14-21(25)22-13-18-4-3-11-31-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,22,25)
InChIKeyWRWDTOQBTZCWBL-UHFFFAOYSA-N
XLogP2.40
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3121372
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 100575494
N-(2-cyclohexylsulfanylethyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 126034326
2-(4-methoxy-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 815924
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 2928616
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]acetamide
CID 43885581
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(2-phenylethyl)acetamide
CID 2860878
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2897162
N-(4-cyclopentyloxyphenyl)-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 43896585
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 2929687
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 51344863
2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3144112

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 2898535) is 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide is COc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is WRWDTOQBTZCWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O7S/c1-15-5-10-19(12-20(15)24(26)27)32(28,29)23(16-6-8-17(30-2)9-7-16)14-21(25)22-13-18-4-3-11-31-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,22,25).
What are the key properties of 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 463.51 g/mol, XLogP of 2.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 2898535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).