N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline

C15H24ClNO2S — CID 106154661

IUPACN-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NCCCC(C)CCl)cc1
InChIInChI=1S/C15H24ClNO2S/c1-3-11-20(18,19)15-8-6-14(7-9-15)17-10-4-5-13(2)12-16/h6-9,13,17H,3-5,10-12H2,1-2H3
InChIKeyIUNLKCAKEHDBPQ-UHFFFAOYSA-N
MW317.88 g/mol
LogP3.94
Rot. Bonds9

About N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline

N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline (PubChem CID 106154661) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline
PubChem CID106154661
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC NameN-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccc(NCCCC(C)CCl)cc1
InChIInChI=1S/C15H24ClNO2S/c1-3-11-20(18,19)15-8-6-14(7-9-15)17-10-4-5-13(2)12-16/h6-9,13,17H,3-5,10-12H2,1-2H3
InChIKeyIUNLKCAKEHDBPQ-UHFFFAOYSA-N
XLogP3.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-propylsulfonylaniline
CID 43453437
N-(2-chloroethyl)-4-propylsulfonylaniline
CID 65030404
4-(4-propylsulfonylanilino)butan-1-ol
CID 106842632
N-(3-chloropropyl)-4-ethylsulfonylaniline
CID 65029662
4-ethylsulfonyl-N-pentylaniline
CID 43453358
4-methyl-1-(4-propylsulfonylanilino)pentan-2-ol
CID 107153331
4-chloro-N-(5-chloro-4-methylpentyl)benzenesulfonamide
CID 106158848
N-(6-methylheptan-2-yl)-4-propylsulfonylaniline
CID 63540868
N-octan-2-yl-4-propylsulfonylaniline
CID 63541969
N-(4-propylsulfonylphenyl)hydroxylamine
CID 130500550
N-[2-(2-methylprop-2-enoxy)ethyl]-4-propylsulfonylaniline
CID 114468837
N-(1-chloropropan-2-yl)-N-methyl-4-propylsulfonylaniline
CID 113426413

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline?
The IUPAC name of N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline (CID 106154661) is N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline.
What is the SMILES notation for N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline?
The canonical SMILES for N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline is CCCS(=O)(=O)c1ccc(NCCCC(C)CCl)cc1.
What is the InChIKey of N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline?
The InChIKey is IUNLKCAKEHDBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-3-11-20(18,19)15-8-6-14(7-9-15)17-10-4-5-13(2)12-16/h6-9,13,17H,3-5,10-12H2,1-2H3.
What are the key properties of N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline?
N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline has a molecular weight of 317.88 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methylpentyl)-4-propylsulfonylaniline is sourced from PubChem (CID 106154661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).