N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine

C14H22ClNO2S — CID 106512674

IUPACN-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C14H22ClNO2S/c1-12(2)6-5-9-16-10-11-19(17,18)14-8-4-3-7-13(14)15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3
InChIKeyPHBDNALJVVBXQC-UHFFFAOYSA-N
MW303.85 g/mol
LogP3.14
Rot. Bonds8

About N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine

N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine (PubChem CID 106512674) has the molecular formula C14H22ClNO2S and a molecular weight of 303.85 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine
PubChem CID106512674
Molecular FormulaC14H22ClNO2S
Molecular Weight303.85 g/mol
Exact Mass303.11
IUPAC NameN-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCS(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C14H22ClNO2S/c1-12(2)6-5-9-16-10-11-19(17,18)14-8-4-3-7-13(14)15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3
InChIKeyPHBDNALJVVBXQC-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.85
LogP ≤ 53.14
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-(benzenesulfonyl)ethyl]-4-methylpentan-1-amine
CID 113230159
2-butoxy-N-[2-(2-chlorophenyl)sulfonylethyl]ethanamine
CID 106512607
N-[2-(4-bromophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 102672211
N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine
CID 106512669
N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine
CID 63516114
N-[2-(2-chlorophenyl)sulfonylethyl]-2-thiophen-3-ylethanamine
CID 106512644
2-ethylsulfonyl-N-(4-methylpentyl)aniline
CID 54913636
2-chloro-N-(4-methylpentyl)pyridine-3-sulfonamide
CID 61046913
methyl 4-(2-chlorophenyl)sulfonylbutanoate
CID 43378385
4-(2-chlorophenyl)sulfonyl-2-methylbutan-2-ol
CID 139004687
2-(2-chlorophenyl)sulfonylethyl formate
CID 19697051
2-(5-chloronaphthalen-1-yl)sulfonyl-N-methylethanamine
CID 58817611

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine (CID 106512674) is N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine is CC(C)CCCNCCS(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine?
The InChIKey is PHBDNALJVVBXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-12(2)6-5-9-16-10-11-19(17,18)14-8-4-3-7-13(14)15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3.
What are the key properties of N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine?
N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine has a molecular weight of 303.85 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 106512674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).