N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide

C17H18N2O6S — CID 17436771

IUPACN-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide
SMILESCOc1cccc(CNC(=O)C(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H18N2O6S/c1-12(17(20)18-11-13-4-3-5-15(10-13)25-2)26(23,24)16-8-6-14(7-9-16)19(21)22/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyCWFMSKMTGOSJNW-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.08
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide

N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide (PubChem CID 17436771) has the molecular formula C17H18N2O6S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide
PubChem CID17436771
Molecular FormulaC17H18N2O6S
Molecular Weight378.41 g/mol
Exact Mass378.09
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide
SMILESCOc1cccc(CNC(=O)C(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H18N2O6S/c1-12(17(20)18-11-13-4-3-5-15(10-13)25-2)26(23,24)16-8-6-14(7-9-16)19(21)22/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyCWFMSKMTGOSJNW-UHFFFAOYSA-N
XLogP2.08
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.08
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-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 86918589
2-(2-fluorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]propanamide
CID 86992957
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxamide
CID 10136847
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-amino-N-[(3-methoxyphenyl)methyl]-4-methylpentanamide
CID 60873373
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 79013389
(2R)-N-(2-methoxyethyl)-2-(3-methoxyphenyl)sulfonylpropanamide
CID 94027401
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
(2S)-2-acetamido-N-[(3-methoxyphenyl)methyl]propanamide
CID 34819984
N-[(3-methoxyphenyl)methyl]-2-[(3-nitrophenyl)sulfonylamino]benzamide
CID 26549411
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide (CID 17436771) is N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide is COc1cccc(CNC(=O)C(C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide?
The InChIKey is CWFMSKMTGOSJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6S/c1-12(17(20)18-11-13-4-3-5-15(10-13)25-2)26(23,24)16-8-6-14(7-9-16)19(21)22/h3-10,12H,11H2,1-2H3,(H,18,20).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide?
N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide has a molecular weight of 378.41 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-(4-nitrophenyl)sulfonylpropanamide is sourced from PubChem (CID 17436771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).