2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide

C23H30N2O5S2 — CID 22898924

IUPAC2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide
SMILESCCS(=O)(=O)NC(C(=O)NCCc1ccc(OCC#Cc2cccs2)c(OC)c1)C(C)C
InChIInChI=1S/C23H30N2O5S2/c1-5-32(27,28)25-22(17(2)3)23(26)24-13-12-18-10-11-20(21(16-18)29-4)30-14-6-8-19-9-7-15-31-19/h7,9-11,15-17,22,25H,5,12-14H2,1-4H3,(H,24,26)
InChIKeyPZCGMTXHRAJCKR-UHFFFAOYSA-N
MW478.64 g/mol
LogP2.81
Rot. Bonds11

About 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide

2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide (PubChem CID 22898924) has the molecular formula C23H30N2O5S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide
PubChem CID22898924
Molecular FormulaC23H30N2O5S2
Molecular Weight478.64 g/mol
Exact Mass478.16
IUPAC Name2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide
SMILESCCS(=O)(=O)NC(C(=O)NCCc1ccc(OCC#Cc2cccs2)c(OC)c1)C(C)C
InChIInChI=1S/C23H30N2O5S2/c1-5-32(27,28)25-22(17(2)3)23(26)24-13-12-18-10-11-20(21(16-18)29-4)30-14-6-8-19-9-7-15-31-19/h7,9-11,15-17,22,25H,5,12-14H2,1-4H3,(H,24,26)
InChIKeyPZCGMTXHRAJCKR-UHFFFAOYSA-N
XLogP2.81
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate
CID 70222706
N-[2-[4-[2-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]ethyl]-2-(ethylsulfonylamino)-3-methylbutanamide
CID 70884476
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
N-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethyl]-2-ethylsulfonyl-3-methylbutanamide
CID 141470644
2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 11442156
[[(2S)-1-[2-[4-[3-(4-chlorophenyl)prop-2-ynoxy]-3-methoxyphenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]amino]methanesulfinic acid
CID 155012490
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974
N-[1-[2-[(3-methoxy-4-pent-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 18442078
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 123864348
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methyl-1-thiophen-2-ylpropyl)amino]acetamide
CID 55411817
(2S)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 31716394
N-[2-[3-methoxy-4-(3-phenylprop-2-ynoxy)phenyl]ethyl]-2-methyl-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]propanamide
CID 21337013

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide?
The IUPAC name of 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide (CID 22898924) is 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide?
The canonical SMILES for 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide is CCS(=O)(=O)NC(C(=O)NCCc1ccc(OCC#Cc2cccs2)c(OC)c1)C(C)C.
What is the InChIKey of 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide?
The InChIKey is PZCGMTXHRAJCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S2/c1-5-32(27,28)25-22(17(2)3)23(26)24-13-12-18-10-11-20(21(16-18)29-4)30-14-6-8-19-9-7-15-31-19/h7,9-11,15-17,22,25H,5,12-14H2,1-4H3,(H,24,26).
What are the key properties of 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide?
2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide has a molecular weight of 478.64 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide is sourced from PubChem (CID 22898924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).