2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

C12H18FN3O2S — CID 82843705

IUPAC2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C12H18FN3O2S/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-12(14)11(13)9-10/h3-4,9H,2,5-8,14H2,1H3
InChIKeyMTSRFXKJIXVVIY-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.73
Rot. Bonds2

About 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (PubChem CID 82843705) has the molecular formula C12H18FN3O2S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
PubChem CID82843705
Molecular FormulaC12H18FN3O2S
Molecular Weight287.36 g/mol
Exact Mass287.11
IUPAC Name2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C12H18FN3O2S/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-12(14)11(13)9-10/h3-4,9H,2,5-8,14H2,1H3
InChIKeyMTSRFXKJIXVVIY-UHFFFAOYSA-N
XLogP0.73
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-fluorophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 113349608
2-fluoro-4-(3,3,4-trimethylpiperazin-1-yl)sulfonylaniline
CID 82843883
1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
1-(4-fluoro-3-methylphenyl)sulfonyl-4-methylpiperazine
CID 43845541
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
2-fluoro-4-(4-methoxypiperidin-1-yl)sulfonylaniline
CID 82844541
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575
[2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylphenyl]methanamine
CID 28716722
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
3-fluoro-2-methoxy-5-(4-methylpiperazin-1-yl)sulfonylaniline
CID 114624782
2-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012947
4-(4-amino-3-fluorophenyl)sulfonylpiperazine-2,6-dione
CID 82843665

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The IUPAC name of 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (CID 82843705) is 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The canonical SMILES for 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is CN1CCCN(S(=O)(=O)c2ccc(N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The InChIKey is MTSRFXKJIXVVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2S/c1-15-5-2-6-16(8-7-15)19(17,18)10-3-4-12(14)11(13)9-10/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline has a molecular weight of 287.36 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is sourced from PubChem (CID 82843705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).