(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

C17H28N2O4S2 — CID 100623528

IUPAC(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSC(C)(C)C
InChIInChI=1S/C17H28N2O4S2/c1-13(16(20)18-11-12-24-17(2,3)4)23-15-9-7-14(8-10-15)19(5)25(6,21)22/h7-10,13H,11-12H2,1-6H3,(H,18,20)/t13-/m1/s1
InChIKeyCFXXAVUJBPGOSU-CYBMUJFWSA-N
MW388.56 g/mol
LogP2.50
Rot. Bonds8

About (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (PubChem CID 100623528) has the molecular formula C17H28N2O4S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
PubChem CID100623528
Molecular FormulaC17H28N2O4S2
Molecular Weight388.56 g/mol
Exact Mass388.15
IUPAC Name(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSC(C)(C)C
InChIInChI=1S/C17H28N2O4S2/c1-13(16(20)18-11-12-24-17(2,3)4)23-15-9-7-14(8-10-15)19(5)25(6,21)22/h7-10,13H,11-12H2,1-6H3,(H,18,20)/t13-/m1/s1
InChIKeyCFXXAVUJBPGOSU-CYBMUJFWSA-N
XLogP2.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100651688
(2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100561256
N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133185593
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 56923083
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100768119
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133184165
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-propan-2-ylpropanamide
CID 95397516
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[3-(4-propan-2-yloxyphenyl)propyl]propanamide
CID 100662126
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100563070
(2S)-N-(cyclohexylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100566102
(2R)-N-(cyclohexylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100566093
(2R)-N-[(2-chlorophenyl)methyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100656988

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The IUPAC name of (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (CID 100623528) is (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.
What is the SMILES notation for (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The canonical SMILES for (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is C[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSC(C)(C)C.
What is the InChIKey of (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The InChIKey is CFXXAVUJBPGOSU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28N2O4S2/c1-13(16(20)18-11-12-24-17(2,3)4)23-15-9-7-14(8-10-15)19(5)25(6,21)22/h7-10,13H,11-12H2,1-6H3,(H,18,20)/t13-/m1/s1.
What are the key properties of (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide has a molecular weight of 388.56 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is sourced from PubChem (CID 100623528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).