3-chloro-2-(2-methylpropylsulfonylmethyl)aniline

C11H16ClNO2S — CID 63745299

IUPAC3-chloro-2-(2-methylpropylsulfonylmethyl)aniline
SMILESCC(C)CS(=O)(=O)Cc1c(N)cccc1Cl
InChIInChI=1S/C11H16ClNO2S/c1-8(2)6-16(14,15)7-9-10(12)4-3-5-11(9)13/h3-5,8H,6-7,13H2,1-2H3
InChIKeyGGJPZCKPXNCBDG-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.49
Rot. Bonds4

About 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline

3-chloro-2-(2-methylpropylsulfonylmethyl)aniline (PubChem CID 63745299) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2-methylpropylsulfonylmethyl)aniline
PubChem CID63745299
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC Name3-chloro-2-(2-methylpropylsulfonylmethyl)aniline
SMILESCC(C)CS(=O)(=O)Cc1c(N)cccc1Cl
InChIInChI=1S/C11H16ClNO2S/c1-8(2)6-16(14,15)7-9-10(12)4-3-5-11(9)13/h3-5,8H,6-7,13H2,1-2H3
InChIKeyGGJPZCKPXNCBDG-UHFFFAOYSA-N
XLogP2.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 55242259
3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline
CID 63747178
3-[(2-chloro-6-fluorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202290
2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline
CID 55241680
3-chloro-2-(fluoromethyl)aniline
CID 70612781
3-fluoro-2-(3-methylbutylsulfonylmethyl)aniline
CID 107751676
3-chloro-2-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748650
1-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81195283
2-butyl-3-chloroaniline
CID 14012386
1-(2,6-dichlorophenyl)-3-methylsulfonylpropan-2-ol
CID 115601600
4-[(2-chloro-6-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81194325
3-chloro-2-[(chloroamino)methyl]aniline
CID 57472377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline?
The IUPAC name of 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline (CID 63745299) is 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline?
The canonical SMILES for 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline is CC(C)CS(=O)(=O)Cc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline?
The InChIKey is GGJPZCKPXNCBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-8(2)6-16(14,15)7-9-10(12)4-3-5-11(9)13/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline?
3-chloro-2-(2-methylpropylsulfonylmethyl)aniline has a molecular weight of 261.77 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-methylpropylsulfonylmethyl)aniline is sourced from PubChem (CID 63745299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).