N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide

C17H20N2O5S — CID 86959786

IUPACN-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide
SMILESCOc1cccc(CC(C)NS(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C17H20N2O5S/c1-12-9-16(7-8-17(12)19(20)21)25(22,23)18-13(2)10-14-5-4-6-15(11-14)24-3/h4-9,11,13,18H,10H2,1-3H3
InChIKeyOPPUKLTZLWCYDJ-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.82
Rot. Bonds7

About N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide

N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide (PubChem CID 86959786) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide
PubChem CID86959786
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide
SMILESCOc1cccc(CC(C)NS(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
InChIInChI=1S/C17H20N2O5S/c1-12-9-16(7-8-17(12)19(20)21)25(22,23)18-13(2)10-14-5-4-6-15(11-14)24-3/h4-9,11,13,18H,10H2,1-3H3
InChIKeyOPPUKLTZLWCYDJ-UHFFFAOYSA-N
XLogP2.82
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-(3-methoxyphenyl)propan-2-yl]-2,4-dimethylbenzenesulfonamide
CID 86943041
N-[1-(3-methoxyphenyl)propan-2-yl]-2,5-dimethylbenzenesulfonamide
CID 86943047
N-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
N-[(3-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
3-amino-N-(4-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 82847707
N-[2-(dimethylamino)ethyl]-4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 55346987
1-[(3-methoxyphenyl)methyl]-2,5-dimethyl-4-nitrobenzene
CID 145045156
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide (CID 86959786) is N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide is COc1cccc(CC(C)NS(=O)(=O)c2ccc([N+](=O)[O-])c(C)c2)c1.
What is the InChIKey of N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide?
The InChIKey is OPPUKLTZLWCYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-12-9-16(7-8-17(12)19(20)21)25(22,23)18-13(2)10-14-5-4-6-15(11-14)24-3/h4-9,11,13,18H,10H2,1-3H3.
What are the key properties of N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide?
N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxyphenyl)propan-2-yl]-3-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 86959786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).