N-(2-chloroethyl)-4-propylsulfonylaniline

C11H16ClNO2S — CID 65030404

IUPACN-(2-chloroethyl)-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NCCCl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-2-9-16(14,15)11-5-3-10(4-6-11)13-8-7-12/h3-6,13H,2,7-9H2,1H3
InChIKeyUPVQPPABUUNTHW-UHFFFAOYSA-N
MW261.77 g/mol
LogP2.52
Rot. Bonds6

About N-(2-chloroethyl)-4-propylsulfonylaniline

N-(2-chloroethyl)-4-propylsulfonylaniline (PubChem CID 65030404) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-propylsulfonylaniline
PubChem CID65030404
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC NameN-(2-chloroethyl)-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NCCCl)cc1
InChIInChI=1S/C11H16ClNO2S/c1-2-9-16(14,15)11-5-3-10(4-6-11)13-8-7-12/h3-6,13H,2,7-9H2,1H3
InChIKeyUPVQPPABUUNTHW-UHFFFAOYSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 52.52
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-butyl-4-propylsulfonylaniline
CID 43453437
N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline
CID 106154661
4-(4-propylsulfonylanilino)butan-1-ol
CID 106842632
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline
CID 114468837
N-[(4-methylphenyl)methyl]-4-propylsulfonylaniline
CID 43453453
N-cyclopropyl-3-(4-propylsulfonylanilino)propanamide
CID 79378081
4-ethylsulfonyl-N-pentylaniline
CID 43453358
4-[(4-propylsulfonylanilino)methyl]aniline
CID 60874910
4-propylsulfonyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 104973347
N,N,2,2-tetramethyl-N'-(4-propylsulfonylphenyl)propane-1,3-diamine
CID 43453436

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-propylsulfonylaniline?
The IUPAC name of N-(2-chloroethyl)-4-propylsulfonylaniline (CID 65030404) is N-(2-chloroethyl)-4-propylsulfonylaniline.
What is the SMILES notation for N-(2-chloroethyl)-4-propylsulfonylaniline?
The canonical SMILES for N-(2-chloroethyl)-4-propylsulfonylaniline is CCCS(=O)(=O)c1ccc(NCCCl)cc1.
What is the InChIKey of N-(2-chloroethyl)-4-propylsulfonylaniline?
The InChIKey is UPVQPPABUUNTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-2-9-16(14,15)11-5-3-10(4-6-11)13-8-7-12/h3-6,13H,2,7-9H2,1H3.
What are the key properties of N-(2-chloroethyl)-4-propylsulfonylaniline?
N-(2-chloroethyl)-4-propylsulfonylaniline has a molecular weight of 261.77 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-propylsulfonylaniline is sourced from PubChem (CID 65030404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).