3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline

C11H16ClNO3S — CID 55260925

IUPAC3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline
SMILESCOCCCS(=O)(=O)Cc1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO3S/c1-16-5-2-6-17(14,15)8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyNJFFNARUUWIZQC-UHFFFAOYSA-N
MW277.77 g/mol
LogP1.87
Rot. Bonds6

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

3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline (PubChem CID 55260925) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline
PubChem CID55260925
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline
SMILESCOCCCS(=O)(=O)Cc1ccc(N)cc1Cl
InChIInChI=1S/C11H16ClNO3S/c1-16-5-2-6-17(14,15)8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3
InChIKeyNJFFNARUUWIZQC-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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-methoxy-3-(3-methoxypropylsulfonylmethyl)aniline
CID 63855745
3-methoxy-4-(2-methoxyethylsulfonylmethyl)aniline
CID 114112344
4-amino-2-chloro-N-(3-methoxypropyl)-N-methylbenzenesulfonamide
CID 62985193
3-[(2-chloro-4-methoxyphenyl)methylsulfonyl]propan-1-ol
CID 111969329
3-bromo-4-(butylsulfonylmethyl)aniline
CID 60795969
methyl 3-bromo-4-(3-methoxypropylsulfonylmethyl)benzoate
CID 102766381
[2-methoxy-5-(3-methoxypropylsulfonylmethyl)phenyl]methanamine
CID 65344155
3-chloro-4-(3-ethylsulfonylpropylsulfonyl)aniline
CID 81182563
1-[4-methoxy-3-(3-methoxypropylsulfonylmethyl)phenyl]ethanone
CID 60776413
2-(2-methoxyethylsulfonylmethyl)aniline
CID 43446202
4-(butylsulfonylmethyl)-3-chlorobenzonitrile
CID 102670498
[3-chloro-4-(propylsulfonylmethyl)phenyl]methanamine
CID 102670591

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline?
The IUPAC name of 3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline (CID 55260925) is 3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline?
The canonical SMILES for 3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline is COCCCS(=O)(=O)Cc1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline?
The InChIKey is NJFFNARUUWIZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S/c1-16-5-2-6-17(14,15)8-9-3-4-10(13)7-11(9)12/h3-4,7H,2,5-6,8,13H2,1H3.
What are the key properties of 3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline?
3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline has a molecular weight of 277.77 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methoxypropylsulfonylmethyl)aniline is sourced from PubChem (CID 55260925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).