(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide

C20H26FN3O5S — CID 55939456

IUPAC(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide
SMILESCOCCOc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)cn1
InChIInChI=1S/C20H26FN3O5S/c1-14(2)19(24-30(26,27)17-7-5-4-6-16(17)21)20(25)23-13-15-8-9-18(22-12-15)29-11-10-28-3/h4-9,12,14,19,24H,10-11,13H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyJJCVCURFYKZNAC-IBGZPJMESA-N
MW439.51 g/mol
LogP1.87
Rot. Bonds11

About (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide

(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide (PubChem CID 55939456) has the molecular formula C20H26FN3O5S and a molecular weight of 439.51 g/mol. Its IUPAC name is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide
PubChem CID55939456
Molecular FormulaC20H26FN3O5S
Molecular Weight439.51 g/mol
Exact Mass439.16
IUPAC Name(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide
SMILESCOCCOc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)cn1
InChIInChI=1S/C20H26FN3O5S/c1-14(2)19(24-30(26,27)17-7-5-4-6-16(17)21)20(25)23-13-15-8-9-18(22-12-15)29-11-10-28-3/h4-9,12,14,19,24H,10-11,13H2,1-3H3,(H,23,25)/t19-/m0/s1
InChIKeyJJCVCURFYKZNAC-IBGZPJMESA-N
XLogP1.87
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
CID 31552454
(2S)-2-[(2-fluorophenyl)sulfonylamino]-3-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 18114734
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-(1-methoxypropan-2-yl)-3-methylbutanamide
CID 18160979
2-(1,3-dioxoisoindol-2-yl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide
CID 55783917
(2S)-3-methyl-2-[(2-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)butanamide
CID 110348930
(2S)-2-[(2-chlorophenyl)sulfonylamino]-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 110348931
N-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55859139
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111362304
(2R)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 972328
2-(1,3-dioxoisoindol-2-yl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-methylpentanamide
CID 55783577
2-(2-cyanophenoxy)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]propanamide
CID 55783770
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-methylsulfonylbenzamide
CID 47042424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide (CID 55939456) is (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide is COCCOc1ccc(CNC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)cn1.
What is the InChIKey of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide?
The InChIKey is JJCVCURFYKZNAC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26FN3O5S/c1-14(2)19(24-30(26,27)17-7-5-4-6-16(17)21)20(25)23-13-15-8-9-18(22-12-15)29-11-10-28-3/h4-9,12,14,19,24H,10-11,13H2,1-3H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide?
(2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide has a molecular weight of 439.51 g/mol, XLogP of 1.87, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluorophenyl)sulfonylamino]-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 55939456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).