5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine

C16H27NO2S — CID 83926965

IUPAC5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine
SMILESCCC(CCC(C)N)c1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C16H27NO2S/c1-5-14(10-9-13(4)17)15-7-6-8-16(11-15)20(18,19)12(2)3/h6-8,11-14H,5,9-10,17H2,1-4H3
InChIKeyPQAALNGSCQPMBN-UHFFFAOYSA-N
MW297.46 g/mol
LogP3.49
Rot. Bonds7

About 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine

5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine (PubChem CID 83926965) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine.

Molecular Properties

Compound Name5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine
PubChem CID83926965
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine
SMILESCCC(CCC(C)N)c1cccc(S(=O)(=O)C(C)C)c1
InChIInChI=1S/C16H27NO2S/c1-5-14(10-9-13(4)17)15-7-6-8-16(11-15)20(18,19)12(2)3/h6-8,11-14H,5,9-10,17H2,1-4H3
InChIKeyPQAALNGSCQPMBN-UHFFFAOYSA-N
XLogP3.49
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenylheptan-2-amine
CID 83936540
2,4-diamino-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol
CID 83926931
6-(3-propan-2-ylsulfonylphenyl)hexan-3-amine
CID 83926961
5-amino-2-(3-propan-2-ylsulfonylphenyl)octan-4-ol
CID 83927012
3-(methylamino)-3-(3-propan-2-ylsulfonylphenyl)propan-1-ol
CID 83926943
3-hexan-3-yl-N-methylbenzenesulfonamide
CID 139318427
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493
4-amino-2-(methylamino)-1-(3-propan-2-ylsulfonylphenyl)butan-1-ol
CID 83926933
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
1-methylsulfonyl-3-propan-2-ylsulfonylbenzene
CID 12763283
5-(4-chlorophenyl)heptan-2-amine
CID 83931168

Frequently Asked Questions

What is the IUPAC name of 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine?
The IUPAC name of 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine (CID 83926965) is 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine.
What is the SMILES notation for 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine?
The canonical SMILES for 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine is CCC(CCC(C)N)c1cccc(S(=O)(=O)C(C)C)c1.
What is the InChIKey of 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine?
The InChIKey is PQAALNGSCQPMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-5-14(10-9-13(4)17)15-7-6-8-16(11-15)20(18,19)12(2)3/h6-8,11-14H,5,9-10,17H2,1-4H3.
What are the key properties of 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine?
5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine has a molecular weight of 297.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propan-2-ylsulfonylphenyl)heptan-2-amine is sourced from PubChem (CID 83926965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).