1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine

C14H22ClNO2S — CID 114792033

IUPAC1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(CS(=O)(=O)Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H22ClNO2S/c1-4-16-14(11(2)3)10-19(17,18)9-12-5-7-13(15)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeySIAFVVBBZQUMLG-UHFFFAOYSA-N
MW303.85 g/mol
LogP2.89
Rot. Bonds7

About 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine

1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine (PubChem CID 114792033) has the molecular formula C14H22ClNO2S and a molecular weight of 303.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine
PubChem CID114792033
Molecular FormulaC14H22ClNO2S
Molecular Weight303.85 g/mol
Exact Mass303.11
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(CS(=O)(=O)Cc1ccc(Cl)cc1)C(C)C
InChIInChI=1S/C14H22ClNO2S/c1-4-16-14(11(2)3)10-19(17,18)9-12-5-7-13(15)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3
InChIKeySIAFVVBBZQUMLG-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methylsulfonyl]-N-ethylpentan-2-amine
CID 114792092
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
CID 111469865
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylethanamine
CID 114791989
1-(4-chlorophenyl)-N-ethyl-3-methylpentan-2-amine
CID 61066271
2-[(4-chlorophenyl)methylsulfonyl]-N-ethylacetamide
CID 17225149
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
1-[(2-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylpentan-2-amine
CID 103290221
3-(4-chlorophenyl)-N-ethyl-1,1-difluoropropan-2-amine
CID 103759735
3-[(4-chlorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 55132814
(2S)-N-[(2S)-1-(4-chlorophenyl)-3-methylbutan-2-yl]-2-methylsulfonylpropanamide
CID 97213225
1-(3-bromopropylsulfonylmethyl)-4-chlorobenzene
CID 69170163
3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine
CID 114792851

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine (CID 114792033) is 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine is CCNC(CS(=O)(=O)Cc1ccc(Cl)cc1)C(C)C.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine?
The InChIKey is SIAFVVBBZQUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-4-16-14(11(2)3)10-19(17,18)9-12-5-7-13(15)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3.
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine?
1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine has a molecular weight of 303.85 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]-N-ethyl-3-methylbutan-2-amine is sourced from PubChem (CID 114792033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).