4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline

C18H20FN3O5S — CID 133374218

IUPAC4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
SMILESCOc1cc(NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H20FN3O5S/c1-27-18-11-16(17(22(23)24)10-15(18)19)20-12-13-4-6-14(7-5-13)28(25,26)21-8-2-3-9-21/h4-7,10-11,20H,2-3,8-9,12H2,1H3
InChIKeyJUALCUKQPIJRHI-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.14
Rot. Bonds7

About 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline

4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline (PubChem CID 133374218) has the molecular formula C18H20FN3O5S and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
PubChem CID133374218
Molecular FormulaC18H20FN3O5S
Molecular Weight409.44 g/mol
Exact Mass409.11
IUPAC Name4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
SMILESCOc1cc(NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C18H20FN3O5S/c1-27-18-11-16(17(22(23)24)10-15(18)19)20-12-13-4-6-14(7-5-13)28(25,26)21-8-2-3-9-21/h4-7,10-11,20H,2-3,8-9,12H2,1H3
InChIKeyJUALCUKQPIJRHI-UHFFFAOYSA-N
XLogP3.14
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.14
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

4-fluoro-5-methoxy-2-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 133359901
1-[4-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]piperidin-2-one
CID 133360064
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111209
1-[[3-[(4-fluoro-5-methoxy-2-nitroanilino)methyl]phenyl]methyl]pyrrolidin-2-one
CID 133373883
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 24632050
N-[(4-methoxyphenyl)methyl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitroaniline
CID 9282061
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133411347
3,4,5-trimethoxy-N-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)aniline
CID 18777948
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
N-[(3-fluoro-4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 25356073
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline?
The IUPAC name of 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline (CID 133374218) is 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline.
What is the SMILES notation for 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline?
The canonical SMILES for 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline is COc1cc(NCc2ccc(S(=O)(=O)N3CCCC3)cc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline?
The InChIKey is JUALCUKQPIJRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O5S/c1-27-18-11-16(17(22(23)24)10-15(18)19)20-12-13-4-6-14(7-5-13)28(25,26)21-8-2-3-9-21/h4-7,10-11,20H,2-3,8-9,12H2,1H3.
What are the key properties of 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline?
4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline has a molecular weight of 409.44 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline is sourced from PubChem (CID 133374218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).