2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide

C23H28N2O5S — CID 72803100

IUPAC2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide
SMILESC#CCOc1ccc(-c2ccccc2NC(=O)C(NS(=O)(=O)CC)C(C)C)cc1OC
InChIInChI=1S/C23H28N2O5S/c1-6-14-30-20-13-12-17(15-21(20)29-5)18-10-8-9-11-19(18)24-23(26)22(16(3)4)25-31(27,28)7-2/h1,8-13,15-16,22,25H,7,14H2,2-5H3,(H,24,26)
InChIKeyVUWCOXZMUMVOJV-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.28
Rot. Bonds10

About 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide

2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide (PubChem CID 72803100) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide
PubChem CID72803100
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide
SMILESC#CCOc1ccc(-c2ccccc2NC(=O)C(NS(=O)(=O)CC)C(C)C)cc1OC
InChIInChI=1S/C23H28N2O5S/c1-6-14-30-20-13-12-17(15-21(20)29-5)18-10-8-9-11-19(18)24-23(26)22(16(3)4)25-31(27,28)7-2/h1,8-13,15-16,22,25H,7,14H2,2-5H3,(H,24,26)
InChIKeyVUWCOXZMUMVOJV-UHFFFAOYSA-N
XLogP3.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-2-phenyl-2-prop-2-ynoxyacetamide
CID 87962313
2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 11442156
N-[(2S)-1-[2-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]methanesulfonamide
CID 87788117
2-(ethylsulfonylamino)-N-[2-[3-methoxy-4-(3-thiophen-2-ylprop-2-ynoxy)phenyl]ethyl]-3-methylbutanamide
CID 22898924
methyl (E)-4-[4-[2-[[(2S)-2-(ethylsulfonylamino)-3-methylbutanoyl]amino]ethyl]-2-methoxyphenoxy]but-2-enoate
CID 70222706
propan-2-yl N-[1-[1-[4-(3-methoxy-4-prop-2-ynoxyphenyl)phenoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 141365826
N-[2-[4-[2-(4-chlorophenyl)ethoxy]-3-methoxyphenyl]ethyl]-2-(ethylsulfonylamino)-3-methylbutanamide
CID 70884476
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
N-(3,3-dimethylbutan-2-yl)-3-methoxy-4-prop-2-ynoxybenzamide
CID 59301808
N-[4-(2-ethylphenyl)-2-methoxyphenyl]acetamide
CID 56716418
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
N-[2-(3,4-dimethoxyphenyl)phenyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 23061626

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide?
The IUPAC name of 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide (CID 72803100) is 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide.
What is the SMILES notation for 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide?
The canonical SMILES for 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide is C#CCOc1ccc(-c2ccccc2NC(=O)C(NS(=O)(=O)CC)C(C)C)cc1OC.
What is the InChIKey of 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide?
The InChIKey is VUWCOXZMUMVOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-6-14-30-20-13-12-17(15-21(20)29-5)18-10-8-9-11-19(18)24-23(26)22(16(3)4)25-31(27,28)7-2/h1,8-13,15-16,22,25H,7,14H2,2-5H3,(H,24,26).
What are the key properties of 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide?
2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide has a molecular weight of 444.55 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 72803100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).