3-chloro-4-(2-propoxyethylsulfonyl)aniline

C11H16ClNO3S — CID 106460007

IUPAC3-chloro-4-(2-propoxyethylsulfonyl)aniline
SMILESCCCOCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO3S/c1-2-5-16-6-7-17(14,15)11-4-3-9(13)8-10(11)12/h3-4,8H,2,5-7,13H2,1H3
InChIKeyBILQXQCNWFOEPP-UHFFFAOYSA-N
MW277.77 g/mol
LogP2.12
Rot. Bonds6

About 3-chloro-4-(2-propoxyethylsulfonyl)aniline

3-chloro-4-(2-propoxyethylsulfonyl)aniline (PubChem CID 106460007) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 3-chloro-4-(2-propoxyethylsulfonyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(2-propoxyethylsulfonyl)aniline
PubChem CID106460007
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name3-chloro-4-(2-propoxyethylsulfonyl)aniline
SMILESCCCOCCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO3S/c1-2-5-16-6-7-17(14,15)11-4-3-9(13)8-10(11)12/h3-4,8H,2,5-7,13H2,1H3
InChIKeyBILQXQCNWFOEPP-UHFFFAOYSA-N
XLogP2.12
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(3-methylbutoxy)ethylsulfonyl]aniline
CID 81182642
3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
CID 81182563
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649
4-(2-butoxyethylsulfonyl)-3-fluoroaniline
CID 81191685
3-bromo-4-(2-butoxyethylsulfonyl)aniline
CID 82834213
4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
3-chloro-4-(2-pyrrolidin-1-ylethylsulfonyl)aniline
CID 107914389
4-amino-2-chlorobenzenesulfonamide
CID 12533522
4-chloro-3-(3-ethoxypropylsulfonyl)aniline
CID 81200920
2-propoxyethyl 5-amino-2-chlorobenzoate
CID 63686521
5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
CID 81181470

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-propoxyethylsulfonyl)aniline?
The IUPAC name of 3-chloro-4-(2-propoxyethylsulfonyl)aniline (CID 106460007) is 3-chloro-4-(2-propoxyethylsulfonyl)aniline.
What is the SMILES notation for 3-chloro-4-(2-propoxyethylsulfonyl)aniline?
The canonical SMILES for 3-chloro-4-(2-propoxyethylsulfonyl)aniline is CCCOCCS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(2-propoxyethylsulfonyl)aniline?
The InChIKey is BILQXQCNWFOEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c1-2-5-16-6-7-17(14,15)11-4-3-9(13)8-10(11)12/h3-4,8H,2,5-7,13H2,1H3.
What are the key properties of 3-chloro-4-(2-propoxyethylsulfonyl)aniline?
3-chloro-4-(2-propoxyethylsulfonyl)aniline has a molecular weight of 277.77 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-propoxyethylsulfonyl)aniline is sourced from PubChem (CID 106460007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).