N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline

C17H18F2N2O6S — CID 7922950

IUPACN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
SMILESCOc1cc(CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C17H18F2N2O6S/c1-20(10-11-4-7-15(27-17(18)19)16(8-11)26-2)13-6-5-12(28(3,24)25)9-14(13)21(22)23/h4-9,17H,10H2,1-3H3
InChIKeyWBGORUYXMRLBEZ-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.24
Rot. Bonds8

About N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline (PubChem CID 7922950) has the molecular formula C17H18F2N2O6S and a molecular weight of 416.40 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
PubChem CID7922950
Molecular FormulaC17H18F2N2O6S
Molecular Weight416.40 g/mol
Exact Mass416.09
IUPAC NameN-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
SMILESCOc1cc(CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C17H18F2N2O6S/c1-20(10-11-4-7-15(27-17(18)19)16(8-11)26-2)13-6-5-12(28(3,24)25)9-14(13)21(22)23/h4-9,17H,10H2,1-3H3
InChIKeyWBGORUYXMRLBEZ-UHFFFAOYSA-N
XLogP3.24
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
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-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 3441318
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
N-[(4-ethoxyphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9113320
4-[(3,4-dimethoxyphenyl)methyl-methylamino]-3-nitro-N-propan-2-ylbenzamide
CID 46682288
4-bromo-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylbenzenesulfonamide
CID 30329611
1-[4-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-3-nitrophenyl]ethanone
CID 9113301
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 31920923
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-methylsulfonylbenzenesulfonamide
CID 31534310
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46632237
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
N-(cyclopropylmethyl)-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 47282874

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
The IUPAC name of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline (CID 7922950) is N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline is COc1cc(CN(C)c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
The InChIKey is WBGORUYXMRLBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O6S/c1-20(10-11-4-7-15(27-17(18)19)16(8-11)26-2)13-6-5-12(28(3,24)25)9-14(13)21(22)23/h4-9,17H,10H2,1-3H3.
What are the key properties of N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline?
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline has a molecular weight of 416.40 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline is sourced from PubChem (CID 7922950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).