(2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide

C20H25FN2O5S — CID 35093926

IUPAC(2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NCCOc2cccc(F)c2)C(C)C)cc1
InChIInChI=1S/C20H25FN2O5S/c1-14(2)19(23-29(25,26)18-9-7-16(27-3)8-10-18)20(24)22-11-12-28-17-6-4-5-15(21)13-17/h4-10,13-14,19,23H,11-12H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyBEVWVNHYVNKJRJ-IBGZPJMESA-N
MW424.49 g/mol
LogP2.33
Rot. Bonds10

About (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 35093926) has the molecular formula C20H25FN2O5S and a molecular weight of 424.49 g/mol. Its IUPAC name is (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
PubChem CID35093926
Molecular FormulaC20H25FN2O5S
Molecular Weight424.49 g/mol
Exact Mass424.15
IUPAC Name(2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N[C@H](C(=O)NCCOc2cccc(F)c2)C(C)C)cc1
InChIInChI=1S/C20H25FN2O5S/c1-14(2)19(23-29(25,26)18-9-7-16(27-3)8-10-18)20(24)22-11-12-28-17-6-4-5-15(21)13-17/h4-10,13-14,19,23H,11-12H2,1-3H3,(H,22,24)/t19-/m0/s1
InChIKeyBEVWVNHYVNKJRJ-IBGZPJMESA-N
XLogP2.33
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 55940434
N-[2-(ethylamino)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide;hydrochloride
CID 119508078
2-amino-N-[2-(3-fluorophenoxy)ethyl]-3-methylbutanamide
CID 110481408
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 55938697
(2S)-N-[2-(4-methoxyphenyl)ethyl]-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 24538272
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]butanamide
CID 55940395
methyl N-[2-(3-fluorophenoxy)ethyl]carbamate
CID 110477679
2-chloro-2-fluoro-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 166427822
3-[(4-ethoxyphenyl)sulfonylamino]-N-[2-(3-fluorophenoxy)ethyl]propanamide
CID 46461279
methyl 2-[4-[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoyl]amino]phenoxy]acetate
CID 55940508
N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethoxybenzamide
CID 113099242
N-[2-(3-fluorophenoxy)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 113099287

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide (CID 35093926) is (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide is COc1ccc(S(=O)(=O)N[C@H](C(=O)NCCOc2cccc(F)c2)C(C)C)cc1.
What is the InChIKey of (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is BEVWVNHYVNKJRJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25FN2O5S/c1-14(2)19(23-29(25,26)18-9-7-16(27-3)8-10-18)20(24)22-11-12-28-17-6-4-5-15(21)13-17/h4-10,13-14,19,23H,11-12H2,1-3H3,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 424.49 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3-fluorophenoxy)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 35093926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).