N-(2-pentylsulfonylpropyl)aniline

C14H23NO2S — CID 107757153

IUPACN-(2-pentylsulfonylpropyl)aniline
SMILESCCCCCS(=O)(=O)C(C)CNc1ccccc1
InChIInChI=1S/C14H23NO2S/c1-3-4-8-11-18(16,17)13(2)12-15-14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3
InChIKeyCHRMSFAGDLWRDR-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.09
Rot. Bonds8

About N-(2-pentylsulfonylpropyl)aniline

N-(2-pentylsulfonylpropyl)aniline (PubChem CID 107757153) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is N-(2-pentylsulfonylpropyl)aniline.

Molecular Properties

Compound NameN-(2-pentylsulfonylpropyl)aniline
PubChem CID107757153
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC NameN-(2-pentylsulfonylpropyl)aniline
SMILESCCCCCS(=O)(=O)C(C)CNc1ccccc1
InChIInChI=1S/C14H23NO2S/c1-3-4-8-11-18(16,17)13(2)12-15-14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3
InChIKeyCHRMSFAGDLWRDR-UHFFFAOYSA-N
XLogP3.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylsulfonylpropyl)aniline
CID 104519124
2-octylsulfonylpropylbenzene
CID 154336475
N-(3-pentylsulfonylpropyl)aniline
CID 107757198
1-butan-2-ylsulfonylpentane
CID 159645630
1-anilinoheptan-2-ol
CID 114998464
3-anilino-2-methylpropane-1-sulfonic acid
CID 23361599
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
1-N,2-N-diphenyldodecane-1,2-diamine
CID 10784226
2-pentylsulfonyl-N-prop-2-ynylpropan-1-amine
CID 107757199
N-(2-propoxypropyl)aniline
CID 62585259
2-anilino-3-octylsulfonylpropan-1-ol
CID 13430478
N-nonadecylaniline
CID 54509054

Frequently Asked Questions

What is the IUPAC name of N-(2-pentylsulfonylpropyl)aniline?
The IUPAC name of N-(2-pentylsulfonylpropyl)aniline (CID 107757153) is N-(2-pentylsulfonylpropyl)aniline.
What is the SMILES notation for N-(2-pentylsulfonylpropyl)aniline?
The canonical SMILES for N-(2-pentylsulfonylpropyl)aniline is CCCCCS(=O)(=O)C(C)CNc1ccccc1.
What is the InChIKey of N-(2-pentylsulfonylpropyl)aniline?
The InChIKey is CHRMSFAGDLWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-4-8-11-18(16,17)13(2)12-15-14-9-6-5-7-10-14/h5-7,9-10,13,15H,3-4,8,11-12H2,1-2H3.
What are the key properties of N-(2-pentylsulfonylpropyl)aniline?
N-(2-pentylsulfonylpropyl)aniline has a molecular weight of 269.41 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pentylsulfonylpropyl)aniline is sourced from PubChem (CID 107757153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).