N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

C19H22FN3O6S — CID 31920923

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCOc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C19H22FN3O6S/c1-21(13-14-3-6-19(28-2)16(20)11-14)17-5-4-15(12-18(17)23(24)25)30(26,27)22-7-9-29-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyYSEQKXAOOQRWJS-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.40
Rot. Bonds7

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 31920923) has the molecular formula C19H22FN3O6S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID31920923
Molecular FormulaC19H22FN3O6S
Molecular Weight439.47 g/mol
Exact Mass439.12
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCOc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C19H22FN3O6S/c1-21(13-14-3-6-19(28-2)16(20)11-14)17-5-4-15(12-18(17)23(24)25)30(26,27)22-7-9-29-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyYSEQKXAOOQRWJS-UHFFFAOYSA-N
XLogP2.40
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.40
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

N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24508344
N-[(4-fluorophenyl)methyl]-N-methyl-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline
CID 9183758
N-[(4-chlorophenyl)methyl]-N-methyl-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 9182099
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9182363
N-[(4-chloro-3-fluorophenyl)methyl]-N-methyl-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 133431010
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
CID 25392043
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-morpholin-4-ylsulfonylbenzamide
CID 34736303
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 4822752
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26448882
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 31920923) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is COc1ccc(CN(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is YSEQKXAOOQRWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O6S/c1-21(13-14-3-6-19(28-2)16(20)11-14)17-5-4-15(12-18(17)23(24)25)30(26,27)22-7-9-29-10-8-22/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 439.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 31920923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).