3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine

C17H29NO2S — CID 64675274

IUPAC3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C17H29NO2S/c1-5-9-16(18-12-6-2)17(7-3)21(19,20)15-11-8-10-14(4)13-15/h8,10-11,13,16-18H,5-7,9,12H2,1-4H3
InChIKeyVZMQXJJRASUKKV-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.72
Rot. Bonds9

About 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine

3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine (PubChem CID 64675274) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine.

Molecular Properties

Compound Name3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine
PubChem CID64675274
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine
SMILESCCCNC(CCC)C(CC)S(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C17H29NO2S/c1-5-9-16(18-12-6-2)17(7-3)21(19,20)15-11-8-10-14(4)13-15/h8,10-11,13,16-18H,5-7,9,12H2,1-4H3
InChIKeyVZMQXJJRASUKKV-UHFFFAOYSA-N
XLogP3.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine?
The IUPAC name of 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine (CID 64675274) is 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine.
What is the SMILES notation for 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine?
The canonical SMILES for 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine is CCCNC(CCC)C(CC)S(=O)(=O)c1cccc(C)c1.
What is the InChIKey of 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine?
The InChIKey is VZMQXJJRASUKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-5-9-16(18-12-6-2)17(7-3)21(19,20)15-11-8-10-14(4)13-15/h8,10-11,13,16-18H,5-7,9,12H2,1-4H3.
What are the key properties of 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine?
3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine has a molecular weight of 311.49 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)sulfonyl-N-propylheptan-4-amine is sourced from PubChem (CID 64675274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).