2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline

C12H18ClNO2S — CID 43682056

IUPAC2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline
SMILESCCC(C)CNc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H18ClNO2S/c1-4-9(2)8-14-12-7-10(17(3,15)16)5-6-11(12)13/h5-7,9,14H,4,8H2,1-3H3
InChIKeyWAPHRYCHQFEXER-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.20
Rot. Bonds5

About 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline

2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline (PubChem CID 43682056) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline
PubChem CID43682056
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline
SMILESCCC(C)CNc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H18ClNO2S/c1-4-9(2)8-14-12-7-10(17(3,15)16)5-6-11(12)13/h5-7,9,14H,4,8H2,1-3H3
InChIKeyWAPHRYCHQFEXER-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(4-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682080
2-chloro-N-(1,1-difluoropropan-2-yl)-5-methylsulfonylaniline
CID 102868375
N-(2-methylbutyl)-3-methylsulfonylaniline
CID 60924452
2-chloro-N-[(5-chlorofuran-2-yl)methyl]-5-methylsulfonylaniline
CID 60780234
2-chloro-N-[(2-chlorophenyl)methyl]-5-methylsulfonylaniline
CID 43682068
(2S)-2-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 79025267
2-chloro-N-[(3-methylphenyl)methyl]-5-methylsulfonylaniline
CID 43682081
2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43682127
2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 65225878
2-chloro-N-[(5-methyl-2-pyridinyl)methyl]-5-methylsulfonylaniline
CID 81311269
4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
CID 81076001
N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 60629893

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline?
The IUPAC name of 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline (CID 43682056) is 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline.
What is the SMILES notation for 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline?
The canonical SMILES for 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline is CCC(C)CNc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline?
The InChIKey is WAPHRYCHQFEXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-4-9(2)8-14-12-7-10(17(3,15)16)5-6-11(12)13/h5-7,9,14H,4,8H2,1-3H3.
What are the key properties of 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline?
2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline has a molecular weight of 275.80 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline is sourced from PubChem (CID 43682056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).