N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine

C13H20ClNO2S — CID 64639801

IUPACN-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-11(2)10-15-8-3-9-18(16,17)13-6-4-12(14)5-7-13/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyDYJIWBSLKXCNEN-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.75
Rot. Bonds7

About N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine

N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine (PubChem CID 64639801) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine
PubChem CID64639801
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO2S/c1-11(2)10-15-8-3-9-18(16,17)13-6-4-12(14)5-7-13/h4-7,11,15H,3,8-10H2,1-2H3
InChIKeyDYJIWBSLKXCNEN-UHFFFAOYSA-N
XLogP2.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.75
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-[3-(4-fluorophenyl)sulfonylpropyl]-2-methylpropan-1-amine
CID 64639829
1-chloro-4-[4-(4-chlorophenyl)sulfonylbutylsulfonyl]benzene
CID 5128073
5-(4-chlorophenyl)sulfonylpentan-2-ol
CID 106584912
6-(4-chlorophenyl)sulfonyl-N-methylhexan-3-amine
CID 106807694
(2R)-N-[2-(4-chlorophenyl)sulfonylethyl]butan-2-amine
CID 7004618
1-(3-bromopropylsulfonyl)-4-chlorobenzene
CID 10827889
N-[2-(4-chlorophenyl)sulfonylethyl]-3-ethoxypropan-1-amine
CID 103603111
1-chloro-4-(4-chlorobutylsulfonyl)benzene
CID 21272154
5-(4-chlorophenyl)sulfonylpentan-1-amine
CID 22617016
6-(4-chlorophenyl)sulfonyl-N-ethylhexan-3-amine
CID 106807693
2-methyl-N-(3-propan-2-ylsulfonylpropyl)propan-1-amine
CID 64675618
N-[2-(4-bromophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 102672211

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine (CID 64639801) is N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine is CC(C)CNCCCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine?
The InChIKey is DYJIWBSLKXCNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-11(2)10-15-8-3-9-18(16,17)13-6-4-12(14)5-7-13/h4-7,11,15H,3,8-10H2,1-2H3.
What are the key properties of N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine?
N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine has a molecular weight of 289.83 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)sulfonylpropyl]-2-methylpropan-1-amine is sourced from PubChem (CID 64639801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).