N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide

C20H23N3O6S — CID 17349606

IUPACN-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
SMILESCc1cccc(NC(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H23N3O6S/c1-15-4-2-5-16(12-15)21-20(24)14-22(13-18-6-3-11-29-18)30(27,28)19-9-7-17(8-10-19)23(25)26/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,21,24)
InChIKeyFVGRMCJDHOKXHU-UHFFFAOYSA-N
MW433.49 g/mol
LogP2.71
Rot. Bonds8

About N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide

N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide (PubChem CID 17349606) has the molecular formula C20H23N3O6S and a molecular weight of 433.49 g/mol. Its IUPAC name is N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
PubChem CID17349606
Molecular FormulaC20H23N3O6S
Molecular Weight433.49 g/mol
Exact Mass433.13
IUPAC NameN-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
SMILESCc1cccc(NC(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C20H23N3O6S/c1-15-4-2-5-16(12-15)21-20(24)14-22(13-18-6-3-11-29-18)30(27,28)19-9-7-17(8-10-19)23(25)26/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,21,24)
InChIKeyFVGRMCJDHOKXHU-UHFFFAOYSA-N
XLogP2.71
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 52.71
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-methylphenyl)-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149674
N-(3,5-dimethylphenyl)-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149682
2-[methylsulfonyl(oxolan-2-ylmethyl)amino]-N-phenylacetamide
CID 113149672
N-(2,3-dimethylphenyl)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide
CID 45352760
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 26217725
N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 55352557
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 1232002
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1307765
N-(4-methyl-3-nitrophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]acetamide
CID 51108261
N-(3-nitrophenyl)-3-[(2S)-oxolan-2-yl]propanamide
CID 39095709
2-[(4-chlorophenyl)sulfonyl-[[(2R)-oxolan-2-yl]methyl]amino]-N-(1,2-oxazol-3-yl)acetamide
CID 7217401
N-(4-bromophenyl)-2-[methylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 113149708

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
The IUPAC name of N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide (CID 17349606) is N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide.
What is the SMILES notation for N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
The canonical SMILES for N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide is Cc1cccc(NC(=O)CN(CC2CCCO2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
The InChIKey is FVGRMCJDHOKXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6S/c1-15-4-2-5-16(12-15)21-20(24)14-22(13-18-6-3-11-29-18)30(27,28)19-9-7-17(8-10-19)23(25)26/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,21,24).
What are the key properties of N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide?
N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide has a molecular weight of 433.49 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2-[(4-nitrophenyl)sulfonyl-(oxolan-2-ylmethyl)amino]acetamide is sourced from PubChem (CID 17349606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).