4-chloro-3-(3-ethoxypropylsulfonyl)aniline

C11H16ClNO3S — CID 81200920

IUPAC4-chloro-3-(3-ethoxypropylsulfonyl)aniline
SMILESCCOCCCS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C11H16ClNO3S/c1-2-16-6-3-7-17(14,15)11-8-9(13)4-5-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyPNTBDKFOEJEBLX-UHFFFAOYSA-N
MW277.77 g/mol
LogP2.12
Rot. Bonds6

About 4-chloro-3-(3-ethoxypropylsulfonyl)aniline

4-chloro-3-(3-ethoxypropylsulfonyl)aniline (PubChem CID 81200920) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 4-chloro-3-(3-ethoxypropylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(3-ethoxypropylsulfonyl)aniline
PubChem CID81200920
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name4-chloro-3-(3-ethoxypropylsulfonyl)aniline
SMILESCCOCCCS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C11H16ClNO3S/c1-2-16-6-3-7-17(14,15)11-8-9(13)4-5-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3
InChIKeyPNTBDKFOEJEBLX-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

4-(5-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81201878
4-chloro-3-(2-cyclopentylethylsulfonyl)aniline
CID 114192907
4-(2-ethoxyethylsulfonyl)-3-methylaniline
CID 81192495
N-(5-amino-2-chlorophenyl)-2-ethoxyethanesulfonamide
CID 55173525
4-chloro-3-(2-ethylbutylsulfonyl)aniline
CID 82935838
3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
CID 81182563
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007
2-(3-ethoxypropylsulfonyl)-1,3-benzothiazol-6-amine
CID 65180674
4-(3-ethoxypropylsulfonyl)-2-methylaniline
CID 81182343
3-chloro-4-(3-ethoxypropylsulfinyl)aniline
CID 81182461
3-methoxy-4-[3-(2-methoxyethoxy)propylsulfonyl]aniline
CID 103416112
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-ethoxypropylsulfonyl)aniline?
The IUPAC name of 4-chloro-3-(3-ethoxypropylsulfonyl)aniline (CID 81200920) is 4-chloro-3-(3-ethoxypropylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-3-(3-ethoxypropylsulfonyl)aniline?
The canonical SMILES for 4-chloro-3-(3-ethoxypropylsulfonyl)aniline is CCOCCCS(=O)(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-ethoxypropylsulfonyl)aniline?
The InChIKey is PNTBDKFOEJEBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c1-2-16-6-3-7-17(14,15)11-8-9(13)4-5-10(11)12/h4-5,8H,2-3,6-7,13H2,1H3.
What are the key properties of 4-chloro-3-(3-ethoxypropylsulfonyl)aniline?
4-chloro-3-(3-ethoxypropylsulfonyl)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 4-chloro-3-(3-ethoxypropylsulfonyl)aniline is sourced from PubChem (CID 81200920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).