4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

C12H18FN3O2S — CID 43255533

IUPAC4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2cc(N)ccc2F)CC1
InChIInChI=1S/C12H18FN3O2S/c1-15-5-2-6-16(8-7-15)19(17,18)12-9-10(14)3-4-11(12)13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyNQOAMVGXYGXAOC-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.73
Rot. Bonds2

About 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (PubChem CID 43255533) has the molecular formula C12H18FN3O2S and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
PubChem CID43255533
Molecular FormulaC12H18FN3O2S
Molecular Weight287.36 g/mol
Exact Mass287.11
IUPAC Name4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2cc(N)ccc2F)CC1
InChIInChI=1S/C12H18FN3O2S/c1-15-5-2-6-16(8-7-15)19(17,18)12-9-10(14)3-4-11(12)13/h3-4,9H,2,5-8,14H2,1H3
InChIKeyNQOAMVGXYGXAOC-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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The IUPAC name of 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (CID 43255533) is 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.
What is the SMILES notation for 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The canonical SMILES for 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is CN1CCCN(S(=O)(=O)c2cc(N)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The InChIKey is NQOAMVGXYGXAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2S/c1-15-5-2-6-16(8-7-15)19(17,18)12-9-10(14)3-4-11(12)13/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
4-fluoro-3-[(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 4-fluoro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is sourced from PubChem (CID 43255533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).