(2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

C19H21F3N2O4S — CID 55939134

IUPAC(2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(O)c1ccc(F)cc1F
InChIInChI=1S/C19H21F3N2O4S/c1-11(2)18(24-29(27,28)17-6-4-3-5-14(17)21)19(26)23-10-16(25)13-8-7-12(20)9-15(13)22/h3-9,11,16,18,24-25H,10H2,1-2H3,(H,23,26)/t16?,18-/m0/s1
InChIKeyVUQBTADTMJVKIB-DAFXYXGESA-N
MW430.45 g/mol
LogP2.26
Rot. Bonds8

About (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 55939134) has the molecular formula C19H21F3N2O4S and a molecular weight of 430.45 g/mol. Its IUPAC name is (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID55939134
Molecular FormulaC19H21F3N2O4S
Molecular Weight430.45 g/mol
Exact Mass430.12
IUPAC Name(2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(O)c1ccc(F)cc1F
InChIInChI=1S/C19H21F3N2O4S/c1-11(2)18(24-29(27,28)17-6-4-3-5-14(17)21)19(26)23-10-16(25)13-8-7-12(20)9-15(13)22/h3-9,11,16,18,24-25H,10H2,1-2H3,(H,23,26)/t16?,18-/m0/s1
InChIKeyVUQBTADTMJVKIB-DAFXYXGESA-N
XLogP2.26
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (CID 55939134) is (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC(O)c1ccc(F)cc1F.
What is the InChIKey of (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is VUQBTADTMJVKIB-DAFXYXGESA-N. The full InChI is InChI=1S/C19H21F3N2O4S/c1-11(2)18(24-29(27,28)17-6-4-3-5-14(17)21)19(26)23-10-16(25)13-8-7-12(20)9-15(13)22/h3-9,11,16,18,24-25H,10H2,1-2H3,(H,23,26)/t16?,18-/m0/s1.
What are the key properties of (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 430.45 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 55939134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).