3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline

C11H16BrNO4S2 — CID 106735841

IUPAC3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline
SMILESCCCS(=O)(=O)CCS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNO4S2/c1-2-5-18(14,15)6-7-19(16,17)11-4-3-9(13)8-10(11)12/h3-4,8H,2,5-7,13H2,1H3
InChIKeyDGVCPSOCFVPDQH-UHFFFAOYSA-N
MW370.29 g/mol
LogP1.63
Rot. Bonds6

About 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline

3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline (PubChem CID 106735841) has the molecular formula C11H16BrNO4S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline.

Molecular Properties

Compound Name3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline
PubChem CID106735841
Molecular FormulaC11H16BrNO4S2
Molecular Weight370.29 g/mol
Exact Mass368.97
IUPAC Name3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline
SMILESCCCS(=O)(=O)CCS(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C11H16BrNO4S2/c1-2-5-18(14,15)6-7-19(16,17)11-4-3-9(13)8-10(11)12/h3-4,8H,2,5-7,13H2,1H3
InChIKeyDGVCPSOCFVPDQH-UHFFFAOYSA-N
XLogP1.63
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(2-butoxyethylsulfonyl)aniline
CID 82834213
2,4-dibromo-1-propylsulfonylbenzene
CID 123878797
4-methyl-3-propylsulfonylaniline
CID 62589386
4-amino-2-bromo-N-butyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111455
3-bromo-4-(3-phenoxypropylsulfonyl)aniline
CID 82839227
4-amino-2-bromo-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105488
4-amino-2-bromo-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 43571742
2-(2-propylsulfonylethylsulfonyl)-1,3-benzoxazol-6-amine
CID 106728932
4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide
CID 55139512
3-bromo-4-(butylsulfonylmethyl)aniline
CID 60795969
4-amino-2-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039299
3-fluoro-4-hexylsulfonylaniline
CID 81191687

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline?
The IUPAC name of 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline (CID 106735841) is 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline.
What is the SMILES notation for 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline?
The canonical SMILES for 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline is CCCS(=O)(=O)CCS(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline?
The InChIKey is DGVCPSOCFVPDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S2/c1-2-5-18(14,15)6-7-19(16,17)11-4-3-9(13)8-10(11)12/h3-4,8H,2,5-7,13H2,1H3.
What are the key properties of 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline?
3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline has a molecular weight of 370.29 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline is sourced from PubChem (CID 106735841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).