N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline

C12H18ClNO2S — CID 75377953

IUPACN-butyl-5-chloro-2-(methylsulfonylmethyl)aniline
SMILESCCCCNc1cc(Cl)ccc1CS(C)(=O)=O
InChIInChI=1S/C12H18ClNO2S/c1-3-4-7-14-12-8-11(13)6-5-10(12)9-17(2,15)16/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeySKXCOTNCLHYYJN-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.10
Rot. Bonds6

About N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline

N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline (PubChem CID 75377953) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline.

Molecular Properties

Compound NameN-butyl-5-chloro-2-(methylsulfonylmethyl)aniline
PubChem CID75377953
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC NameN-butyl-5-chloro-2-(methylsulfonylmethyl)aniline
SMILESCCCCNc1cc(Cl)ccc1CS(C)(=O)=O
InChIInChI=1S/C12H18ClNO2S/c1-3-4-7-14-12-8-11(13)6-5-10(12)9-17(2,15)16/h5-6,8,14H,3-4,7,9H2,1-2H3
InChIKeySKXCOTNCLHYYJN-UHFFFAOYSA-N
XLogP3.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline?
The IUPAC name of N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline (CID 75377953) is N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline.
What is the SMILES notation for N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline?
The canonical SMILES for N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline is CCCCNc1cc(Cl)ccc1CS(C)(=O)=O.
What is the InChIKey of N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline?
The InChIKey is SKXCOTNCLHYYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-4-7-14-12-8-11(13)6-5-10(12)9-17(2,15)16/h5-6,8,14H,3-4,7,9H2,1-2H3.
What are the key properties of N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline?
N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline has a molecular weight of 275.80 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-chloro-2-(methylsulfonylmethyl)aniline is sourced from PubChem (CID 75377953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).