(2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide

C16H25NO3S2 — CID 95305165

IUPAC(2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide
SMILESCS[C@@H](C)C(=O)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO3S2/c1-12(21-5)15(18)17-10-11-22(19,20)14-8-6-13(7-9-14)16(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,17,18)/t12-/m0/s1
InChIKeyLMGZPPGNWWZAJO-LBPRGKRZSA-N
MW343.51 g/mol
LogP2.63
Rot. Bonds6

About (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide

(2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide (PubChem CID 95305165) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide
PubChem CID95305165
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name(2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide
SMILESCS[C@@H](C)C(=O)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H25NO3S2/c1-12(21-5)15(18)17-10-11-22(19,20)14-8-6-13(7-9-14)16(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,17,18)/t12-/m0/s1
InChIKeyLMGZPPGNWWZAJO-LBPRGKRZSA-N
XLogP2.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-hydroxy-3-methylpentanamide
CID 167764822
3-amino-N-[2-(4-tert-butylphenyl)sulfonylethyl]butanamide
CID 119778978
3-(4-tert-butylphenyl)sulfonyl-N-(3-methylbutyl)propanamide
CID 110415591
N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylpropan-2-amine
CID 64644839
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
(3S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]pyrrolidine-3-carboxamide
CID 124735778
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
6-(4-tert-butylphenyl)sulfonylhexan-2-ol
CID 106585373
N-[2-(4-tert-butylphenyl)sulfonylethyl]cyclopropanamine
CID 64646432
3-(4-tert-butylphenyl)sulfonyl-N-[2-(2-hydroxyphenyl)ethyl]propanamide
CID 110614832
5-(4-tert-butylphenyl)sulfonyl-N-methylpentan-2-amine
CID 64646630
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 111759721

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide?
The IUPAC name of (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide (CID 95305165) is (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide is CS[C@@H](C)C(=O)NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide?
The InChIKey is LMGZPPGNWWZAJO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-12(21-5)15(18)17-10-11-22(19,20)14-8-6-13(7-9-14)16(2,3)4/h6-9,12H,10-11H2,1-5H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide?
(2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide has a molecular weight of 343.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-tert-butylphenyl)sulfonylethyl]-2-methylsulfanylpropanamide is sourced from PubChem (CID 95305165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).