N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline

C13H20ClNO2S — CID 113426413

IUPACN-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(N(C)C(C)CCl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-4-9-18(16,17)13-7-5-12(6-8-13)15(3)11(2)10-14/h5-8,11H,4,9-10H2,1-3H3
InChIKeyXWKYCUKLNFLDKB-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.93
Rot. Bonds6

About N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline

N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline (PubChem CID 113426413) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline
PubChem CID113426413
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(N(C)C(C)CCl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-4-9-18(16,17)13-7-5-12(6-8-13)15(3)11(2)10-14/h5-8,11H,4,9-10H2,1-3H3
InChIKeyXWKYCUKLNFLDKB-UHFFFAOYSA-N
XLogP2.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(N-propan-2-yl-4-propylsulfonylanilino)ethanol
CID 61147145
1-N-methyl-1-N-(4-propylsulfonylphenyl)propane-1,2-diamine
CID 63759949
2-(4-ethylsulfonyl-N-methylanilino)propanoic acid
CID 62637934
1-(2-chloropentan-3-yl)-4-propylsulfonylbenzene
CID 63205338
N-ethyl-N-(4-propylsulfonylphenyl)acetamide
CID 110172517
4-propylsulfonylbenzenesulfonic acid
CID 163962227
1-[N-methyl-4-[2-(4-octylsulfonylphenyl)ethenyl]anilino]ethanol
CID 67847329
N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline
CID 106154661
N,N-diethylethanamine;1-methyl-4-propylsulfonylbenzene
CID 90732645
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
3-(4-propylsulfonylphenyl)sulfanylbutan-1-ol
CID 66138300
(4-propylsulfonylphenyl)methanamine
CID 57438061

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline?
The IUPAC name of N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline (CID 113426413) is N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline.
What is the SMILES notation for N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline?
The canonical SMILES for N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline is CCCS(=O)(=O)c1ccc(N(C)C(C)CCl)cc1.
What is the InChIKey of N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline?
The InChIKey is XWKYCUKLNFLDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-4-9-18(16,17)13-7-5-12(6-8-13)15(3)11(2)10-14/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline?
N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline has a molecular weight of 289.83 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline is sourced from PubChem (CID 113426413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).