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

C18H30N2O4S2 — CID 100651688

IUPAC(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSC(C)(C)C
InChIInChI=1S/C18H30N2O4S2/c1-7-16(17(21)19-12-13-25-18(2,3)4)24-15-10-8-14(9-11-15)20(5)26(6,22)23/h8-11,16H,7,12-13H2,1-6H3,(H,19,21)/t16-/m1/s1
InChIKeyKBHUXOFDTCNDME-MRXNPFEDSA-N
MW402.58 g/mol
LogP2.89
Rot. Bonds9

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

(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (PubChem CID 100651688) has the molecular formula C18H30N2O4S2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.

Molecular Properties

Compound Name(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
PubChem CID100651688
Molecular FormulaC18H30N2O4S2
Molecular Weight402.58 g/mol
Exact Mass402.16
IUPAC Name(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
SMILESCC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCSC(C)(C)C
InChIInChI=1S/C18H30N2O4S2/c1-7-16(17(21)19-12-13-25-18(2,3)4)24-15-10-8-14(9-11-15)20(5)26(6,22)23/h8-11,16H,7,12-13H2,1-6H3,(H,19,21)/t16-/m1/s1
InChIKeyKBHUXOFDTCNDME-MRXNPFEDSA-N
XLogP2.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.89
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]propanamide
CID 100623528
N-(2-cyclopentylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133161452
N-butyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210421
(2S)-N-(2-tert-butylsulfanylethyl)-2-(4-fluorophenoxy)butanamide
CID 38012795
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 133160616
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133210819
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-prop-2-enylbutanamide
CID 133167568
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 100544397
(2R)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2,4,4-trimethylpentan-2-yl)butanamide
CID 100544387
N-[3-(N-methylanilino)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133162969
N-[3-(4-methoxyphenyl)propyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 133187198
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(pyridin-4-ylmethyl)butanamide
CID 133210687

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The IUPAC name of (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide (CID 100651688) is (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide.
What is the SMILES notation for (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
The canonical SMILES for (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide is CC[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]butanamide?
The InChIKey is KBHUXOFDTCNDME-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H30N2O4S2/c1-7-16(17(21)19-12-13-25-18(2,3)4)24-15-10-8-14(9-11-15)20(5)26(6,22)23/h8-11,16H,7,12-13H2,1-6H3,(H,19,21)/t16-/m1/s1.
What are the key properties of (2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide?
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide has a molecular weight of 402.58 g/mol, XLogP of 2.89, 9 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]butanamide is sourced from PubChem (CID 100651688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).