N-octan-2-yl-4-propylsulfonylaniline

C17H29NO2S — CID 63541969

IUPACN-octan-2-yl-4-propylsulfonylaniline
SMILESCCCCCCC(C)Nc1ccc(S(=O)(=O)CCC)cc1
InChIInChI=1S/C17H29NO2S/c1-4-6-7-8-9-15(3)18-16-10-12-17(13-11-16)21(19,20)14-5-2/h10-13,15,18H,4-9,14H2,1-3H3
InChIKeyHRFJXUYNVNMWBO-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.64
Rot. Bonds10

About N-octan-2-yl-4-propylsulfonylaniline

N-octan-2-yl-4-propylsulfonylaniline (PubChem CID 63541969) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is N-octan-2-yl-4-propylsulfonylaniline.

Molecular Properties

Compound NameN-octan-2-yl-4-propylsulfonylaniline
PubChem CID63541969
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC NameN-octan-2-yl-4-propylsulfonylaniline
SMILESCCCCCCC(C)Nc1ccc(S(=O)(=O)CCC)cc1
InChIInChI=1S/C17H29NO2S/c1-4-6-7-8-9-15(3)18-16-10-12-17(13-11-16)21(19,20)14-5-2/h10-13,15,18H,4-9,14H2,1-3H3
InChIKeyHRFJXUYNVNMWBO-UHFFFAOYSA-N
XLogP4.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.64
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-(6-methylheptan-2-yl)-4-propylsulfonylaniline
CID 63540868
4-(nonan-2-ylamino)benzenesulfonamide
CID 43129810
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
4-(heptan-2-ylamino)-N,N-dimethylbenzenesulfonamide
CID 43682515
4-(hexan-2-ylamino)-N-methylbenzenesulfonamide
CID 43790312
4-nitro-N-nonan-2-ylaniline
CID 43719788
N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 63541039
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
N-butyl-4-propylsulfonylaniline
CID 43453437
N-ethyl-4-(pentan-2-ylamino)benzenesulfonamide
CID 43383375
4-(pentan-2-ylamino)benzenesulfonamide
CID 43193552

Frequently Asked Questions

What is the IUPAC name of N-octan-2-yl-4-propylsulfonylaniline?
The IUPAC name of N-octan-2-yl-4-propylsulfonylaniline (CID 63541969) is N-octan-2-yl-4-propylsulfonylaniline.
What is the SMILES notation for N-octan-2-yl-4-propylsulfonylaniline?
The canonical SMILES for N-octan-2-yl-4-propylsulfonylaniline is CCCCCCC(C)Nc1ccc(S(=O)(=O)CCC)cc1.
What is the InChIKey of N-octan-2-yl-4-propylsulfonylaniline?
The InChIKey is HRFJXUYNVNMWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-4-6-7-8-9-15(3)18-16-10-12-17(13-11-16)21(19,20)14-5-2/h10-13,15,18H,4-9,14H2,1-3H3.
What are the key properties of N-octan-2-yl-4-propylsulfonylaniline?
N-octan-2-yl-4-propylsulfonylaniline has a molecular weight of 311.49 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-2-yl-4-propylsulfonylaniline is sourced from PubChem (CID 63541969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).