N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine

C14H22ClNO2S — CID 106512669

IUPACN-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCC(C)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C14H22ClNO2S/c1-11(2)8-9-16-10-12(3)19(17,18)14-7-5-4-6-13(14)15/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyVNSBHZJRTDXXQQ-UHFFFAOYSA-N
MW303.85 g/mol
LogP3.14
Rot. Bonds7

About N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine

N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine (PubChem CID 106512669) has the molecular formula C14H22ClNO2S and a molecular weight of 303.85 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine
PubChem CID106512669
Molecular FormulaC14H22ClNO2S
Molecular Weight303.85 g/mol
Exact Mass303.11
IUPAC NameN-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCC(C)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C14H22ClNO2S/c1-11(2)8-9-16-10-12(3)19(17,18)14-7-5-4-6-13(14)15/h4-7,11-12,16H,8-10H2,1-3H3
InChIKeyVNSBHZJRTDXXQQ-UHFFFAOYSA-N
XLogP3.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

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3-(2-Chloro-4-fluorophenyl)sulfonylpyrrolidine
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2-[[3-(2-Chloro-4-fluorophenyl)sulfonylcyclopentyl]methylamino]acetonitrile
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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine (CID 106512669) is N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine is CC(C)CCNCC(C)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine?
The InChIKey is VNSBHZJRTDXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-11(2)8-9-16-10-12(3)19(17,18)14-7-5-4-6-13(14)15/h4-7,11-12,16H,8-10H2,1-3H3.
What are the key properties of N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine?
N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine has a molecular weight of 303.85 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)sulfonylpropyl]-3-methylbutan-1-amine is sourced from PubChem (CID 106512669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).