2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline

C16H26ClNO2S — CID 43682127

IUPAC2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline
SMILESCCCCCCCC(C)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C16H26ClNO2S/c1-4-5-6-7-8-9-13(2)18-16-12-14(21(3,19)20)10-11-15(16)17/h10-13,18H,4-9H2,1-3H3
InChIKeyINRCGXFOWIJTCD-UHFFFAOYSA-N
MW331.91 g/mol
LogP4.90
Rot. Bonds9

About 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline

2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline (PubChem CID 43682127) has the molecular formula C16H26ClNO2S and a molecular weight of 331.91 g/mol. Its IUPAC name is 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline.

Molecular Properties

Compound Name2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline
PubChem CID43682127
Molecular FormulaC16H26ClNO2S
Molecular Weight331.91 g/mol
Exact Mass331.14
IUPAC Name2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline
SMILESCCCCCCCC(C)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C16H26ClNO2S/c1-4-5-6-7-8-9-13(2)18-16-12-14(21(3,19)20)10-11-15(16)17/h10-13,18H,4-9H2,1-3H3
InChIKeyINRCGXFOWIJTCD-UHFFFAOYSA-N
XLogP4.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 54.90
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

2-fluoro-5-methylsulfonyl-N-nonan-2-ylaniline
CID 43717653
N-heptan-2-yl-2-methyl-5-methylsulfonylaniline
CID 43685058
2-fluoro-N-heptan-2-yl-5-methylsulfonylaniline
CID 43717574
2-chloro-5-nitro-N-octan-2-ylaniline
CID 43718899
methyl 4-chloro-3-(nonan-2-ylamino)benzoate
CID 43714755
3-(heptan-2-ylamino)-4-methylbenzenesulfonamide
CID 43744136
2,4-dichloro-N-nonan-2-ylaniline
CID 55199008
2,5-dichloro-4-methyl-N-nonan-2-ylaniline
CID 104726304
N-[4-chloro-3-(pentan-2-ylamino)phenyl]methanesulfonamide
CID 43708281
2-chloro-N-(2-methylbutyl)-5-methylsulfonylaniline
CID 43682056
5-chloro-2-fluoro-N-nonan-2-ylaniline
CID 43381901
4-(nonan-2-ylamino)benzenesulfonamide
CID 43129810

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline?
The IUPAC name of 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline (CID 43682127) is 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline.
What is the SMILES notation for 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline?
The canonical SMILES for 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline is CCCCCCCC(C)Nc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline?
The InChIKey is INRCGXFOWIJTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2S/c1-4-5-6-7-8-9-13(2)18-16-12-14(21(3,19)20)10-11-15(16)17/h10-13,18H,4-9H2,1-3H3.
What are the key properties of 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline?
2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline has a molecular weight of 331.91 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylsulfonyl-N-nonan-2-ylaniline is sourced from PubChem (CID 43682127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).