N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline

C15H24ClNO2S — CID 65027999

IUPACN-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NC(CC)(CC)CCl
InChIInChI=1S/C15H24ClNO2S/c1-4-11-20(18,19)14-10-8-7-9-13(14)17-15(5-2,6-3)12-16/h7-10,17H,4-6,11-12H2,1-3H3
InChIKeyRLBACCBRZNJRKA-UHFFFAOYSA-N
MW317.88 g/mol
LogP4.08
Rot. Bonds8

About N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline

N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline (PubChem CID 65027999) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline
PubChem CID65027999
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NC(CC)(CC)CCl
InChIInChI=1S/C15H24ClNO2S/c1-4-11-20(18,19)14-10-8-7-9-13(14)17-15(5-2,6-3)12-16/h7-10,17H,4-6,11-12H2,1-3H3
InChIKeyRLBACCBRZNJRKA-UHFFFAOYSA-N
XLogP4.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-propylsulfonylaniline
CID 43453634
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
2-(2-propylsulfonylanilino)acetic acid
CID 43453612
N-(cyclobutylmethyl)-2-propylsulfonylaniline
CID 43383343
1-methyl-3-(2-propylsulfonylphenyl)urea
CID 117061578
2,2-difluoro-3-(2-propylsulfonylanilino)propan-1-ol
CID 106172244
N-(4-chlorocyclohexyl)-2-propylsulfonylaniline
CID 65027980
4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine
CID 107159216
3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
CID 65226606
N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline
CID 65027838
N-(2-propylsulfonylphenyl)pyrrolidin-3-amine
CID 62380993
2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 65028243

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline (CID 65027999) is N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccccc1NC(CC)(CC)CCl.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline?
The InChIKey is RLBACCBRZNJRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-4-11-20(18,19)14-10-8-7-9-13(14)17-15(5-2,6-3)12-16/h7-10,17H,4-6,11-12H2,1-3H3.
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline?
N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline has a molecular weight of 317.88 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)pentan-3-yl]-2-propylsulfonylaniline is sourced from PubChem (CID 65027999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).