(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C17H20F2N2O4S2 — CID 42006334

IUPAC(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H20F2N2O4S2/c1-11(2)15(21-27(23,24)14-4-3-9-26-14)16(22)20-10-12-5-7-13(8-6-12)25-17(18)19/h3-9,11,15,17,21H,10H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyANQGRSVYNFCVGJ-HNNXBMFYSA-N
MW418.49 g/mol
LogP2.97
Rot. Bonds9

About (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 42006334) has the molecular formula C17H20F2N2O4S2 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID42006334
Molecular FormulaC17H20F2N2O4S2
Molecular Weight418.49 g/mol
Exact Mass418.08
IUPAC Name(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H20F2N2O4S2/c1-11(2)15(21-27(23,24)14-4-3-9-26-14)16(22)20-10-12-5-7-13(8-6-12)25-17(18)19/h3-9,11,15,17,21H,10H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyANQGRSVYNFCVGJ-HNNXBMFYSA-N
XLogP2.97
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
(2R)-N-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 30462247
3-methyl-N-(pyridin-3-ylmethyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965295
(2S)-N-(furan-2-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111102
(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
(2R)-3-methyl-N-(3-propan-2-yloxypropyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111125
(2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41228343
3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572
N-(4-fluorophenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965305
(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 29296315
(2R)-2-amino-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methylbutanamide
CID 79012907

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 42006334) is (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCc1ccc(OC(F)F)cc1.
What is the InChIKey of (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is ANQGRSVYNFCVGJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20F2N2O4S2/c1-11(2)15(21-27(23,24)14-4-3-9-26-14)16(22)20-10-12-5-7-13(8-6-12)25-17(18)19/h3-9,11,15,17,21H,10H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 418.49 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 42006334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).