2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine

C17H29NO2S — CID 64645434

IUPAC2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine
SMILESCCNC(CC)C(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NO2S/c1-7-16(18-8-2)13(3)21(19,20)15-11-9-14(10-12-15)17(4,5)6/h9-13,16,18H,7-8H2,1-6H3
InChIKeyVQLWPYNQHYSRIC-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.53
Rot. Bonds6

About 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine

2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine (PubChem CID 64645434) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine
PubChem CID64645434
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine
SMILESCCNC(CC)C(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H29NO2S/c1-7-16(18-8-2)13(3)21(19,20)15-11-9-14(10-12-15)17(4,5)6/h9-13,16,18H,7-8H2,1-6H3
InChIKeyVQLWPYNQHYSRIC-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine?
The IUPAC name of 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine (CID 64645434) is 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine.
What is the SMILES notation for 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine?
The canonical SMILES for 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine is CCNC(CC)C(C)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine?
The InChIKey is VQLWPYNQHYSRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-7-16(18-8-2)13(3)21(19,20)15-11-9-14(10-12-15)17(4,5)6/h9-13,16,18H,7-8H2,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine?
2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine has a molecular weight of 311.49 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)sulfonyl-N-ethylpentan-3-amine is sourced from PubChem (CID 64645434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).