N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline

C13H20ClNO3S — CID 65027838

IUPACN-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NCC(Cl)COC
InChIInChI=1S/C13H20ClNO3S/c1-3-8-19(16,17)13-7-5-4-6-12(13)15-9-11(14)10-18-2/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyWKAJPNKZKDELFD-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.54
Rot. Bonds8

About N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline

N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline (PubChem CID 65027838) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline
PubChem CID65027838
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC NameN-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1NCC(Cl)COC
InChIInChI=1S/C13H20ClNO3S/c1-3-8-19(16,17)13-7-5-4-6-12(13)15-9-11(14)10-18-2/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyWKAJPNKZKDELFD-UHFFFAOYSA-N
XLogP2.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-propylsulfonylaniline
CID 43453634
N-(2-chloro-4-methylpentyl)-2-ethylsulfonylaniline
CID 107156379
3-methyl-4-(2-propylsulfonylanilino)butan-1-ol
CID 66107946
4,4-dimethyl-1-N-(2-propylsulfonylphenyl)pentane-1,2-diamine
CID 107159216
3-methyl-2-[(2-propylsulfonylanilino)methyl]butanoic acid
CID 65226606
3-[(2-propylsulfonylanilino)methyl]hexan-1-ol
CID 106115691
N-(3-propoxypropyl)-2-propylsulfonylaniline
CID 82943087
2-propylsulfonyl-N-prop-2-ynylaniline
CID 62141091
N-(2-chloro-3-methoxypropyl)naphthalene-1-sulfonamide
CID 114795627
2-(2-propylsulfonylanilino)acetic acid
CID 43453612
N-(cyclobutylmethyl)-2-propylsulfonylaniline
CID 43383343
N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline (CID 65027838) is N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccccc1NCC(Cl)COC.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline?
The InChIKey is WKAJPNKZKDELFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-3-8-19(16,17)13-7-5-4-6-12(13)15-9-11(14)10-18-2/h4-7,11,15H,3,8-10H2,1-2H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline?
N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline has a molecular weight of 305.83 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-2-propylsulfonylaniline is sourced from PubChem (CID 65027838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).