2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

C12H17F2N3O2S — CID 29277089

IUPAC2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2cc(N)c(F)cc2F)CC1
InChIInChI=1S/C12H17F2N3O2S/c1-16-3-2-4-17(6-5-16)20(18,19)12-8-11(15)9(13)7-10(12)14/h7-8H,2-6,15H2,1H3
InChIKeyIXYOIADNGYCRJV-UHFFFAOYSA-N
MW305.35 g/mol
LogP0.87
Rot. Bonds2

About 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline

2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (PubChem CID 29277089) has the molecular formula C12H17F2N3O2S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.

Molecular Properties

Compound Name2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
PubChem CID29277089
Molecular FormulaC12H17F2N3O2S
Molecular Weight305.35 g/mol
Exact Mass305.10
IUPAC Name2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
SMILESCN1CCCN(S(=O)(=O)c2cc(N)c(F)cc2F)CC1
InChIInChI=1S/C12H17F2N3O2S/c1-16-3-2-4-17(6-5-16)20(18,19)12-8-11(15)9(13)7-10(12)14/h7-8H,2-6,15H2,1H3
InChIKeyIXYOIADNGYCRJV-UHFFFAOYSA-N
XLogP0.87
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.87
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 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The IUPAC name of 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline (CID 29277089) is 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline.
What is the SMILES notation for 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The canonical SMILES for 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is CN1CCCN(S(=O)(=O)c2cc(N)c(F)cc2F)CC1.
What is the InChIKey of 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
The InChIKey is IXYOIADNGYCRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2S/c1-16-3-2-4-17(6-5-16)20(18,19)12-8-11(15)9(13)7-10(12)14/h7-8H,2-6,15H2,1H3.
What are the key properties of 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline?
2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline has a molecular weight of 305.35 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-5-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline is sourced from PubChem (CID 29277089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).