(2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

C23H32N2O5S — CID 100561256

IUPAC(2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H32N2O5S/c1-17(30-21-13-9-19(10-14-21)25(5)31(6,27)28)22(26)24-15-16-29-20-11-7-18(8-12-20)23(2,3)4/h7-14,17H,15-16H2,1-6H3,(H,24,26)/t17-/m0/s1
InChIKeyFLHJPRBEVQPCEW-KRWDZBQOSA-N
MW448.59 g/mol
LogP3.34
Rot. Bonds9

About (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide

(2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (PubChem CID 100561256) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
PubChem CID100561256
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name(2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
SMILESC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H32N2O5S/c1-17(30-21-13-9-19(10-14-21)25(5)31(6,27)28)22(26)24-15-16-29-20-11-7-18(8-12-20)23(2,3)4/h7-14,17H,15-16H2,1-6H3,(H,24,26)/t17-/m0/s1
InChIKeyFLHJPRBEVQPCEW-KRWDZBQOSA-N
XLogP3.34
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.34
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

N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133185593
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100563070
2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 133218709
(2R)-N-(2-tert-butylsulfanylethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100623528
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 56923083
2-(4-tert-butylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240630
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100768119
N-[2-(4-tert-butylphenoxy)ethyl]-2-(3-methoxyphenoxy)propanamide
CID 133239855
(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
2-(4-tert-butylphenoxy)-N-[3-[ethyl(methylsulfonyl)amino]propyl]propanamide
CID 60552437
(2S)-N-(cyclohexylmethyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 100566102

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The IUPAC name of (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide (CID 100561256) is (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide.
What is the SMILES notation for (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The canonical SMILES for (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is C[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
The InChIKey is FLHJPRBEVQPCEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-17(30-21-13-9-19(10-14-21)25(5)31(6,27)28)22(26)24-15-16-29-20-11-7-18(8-12-20)23(2,3)4/h7-14,17H,15-16H2,1-6H3,(H,24,26)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide?
(2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide has a molecular weight of 448.59 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-tert-butylphenoxy)ethyl]-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide is sourced from PubChem (CID 100561256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).