N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline

C15H24ClNO2S — CID 63388397

IUPACN-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1N(CCCCl)C(C)C
InChIInChI=1S/C15H24ClNO2S/c1-4-12-20(18,19)15-9-6-5-8-14(15)17(13(2)3)11-7-10-16/h5-6,8-9,13H,4,7,10-12H2,1-3H3
InChIKeyAFRSTMPNAMEKPE-UHFFFAOYSA-N
MW317.88 g/mol
LogP3.71
Rot. Bonds8

About N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline

N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline (PubChem CID 63388397) has the molecular formula C15H24ClNO2S and a molecular weight of 317.88 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline
PubChem CID63388397
Molecular FormulaC15H24ClNO2S
Molecular Weight317.88 g/mol
Exact Mass317.12
IUPAC NameN-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline
SMILESCCCS(=O)(=O)c1ccccc1N(CCCCl)C(C)C
InChIInChI=1S/C15H24ClNO2S/c1-4-12-20(18,19)15-9-6-5-8-14(15)17(13(2)3)11-7-10-16/h5-6,8-9,13H,4,7,10-12H2,1-3H3
InChIKeyAFRSTMPNAMEKPE-UHFFFAOYSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.88
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline?
The IUPAC name of N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline (CID 63388397) is N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline.
What is the SMILES notation for N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline?
The canonical SMILES for N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline is CCCS(=O)(=O)c1ccccc1N(CCCCl)C(C)C.
What is the InChIKey of N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline?
The InChIKey is AFRSTMPNAMEKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO2S/c1-4-12-20(18,19)15-9-6-5-8-14(15)17(13(2)3)11-7-10-16/h5-6,8-9,13H,4,7,10-12H2,1-3H3.
What are the key properties of N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline?
N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline has a molecular weight of 317.88 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-propan-2-yl-2-propylsulfonylaniline is sourced from PubChem (CID 63388397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).