(2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide

C22H24N2O4S2 — CID 41228343

IUPAC(2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-16(2)21(24-30(26,27)20-9-6-14-29-20)22(25)23-18-10-12-19(13-11-18)28-15-17-7-4-3-5-8-17/h3-14,16,21,24H,15H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyIJGFNQPMKKNQTN-NRFANRHFSA-N
MW444.58 g/mol
LogP4.27
Rot. Bonds9

About (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide

(2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 41228343) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID41228343
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Name(2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-16(2)21(24-30(26,27)20-9-6-14-29-20)22(25)23-18-10-12-19(13-11-18)28-15-17-7-4-3-5-8-17/h3-14,16,21,24H,15H2,1-2H3,(H,23,25)/t21-/m0/s1
InChIKeyIJGFNQPMKKNQTN-NRFANRHFSA-N
XLogP4.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 20965305
(2R)-N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 26873900
N-benzyl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 22427284
N-(3-ethylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999915
3-methyl-N-(4-phenylbutyl)-2-(thiophen-2-ylsulfonylamino)butanamide
CID 24563572
[(2S)-1-anilino-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanoate
CID 7977405
(2R)-N-(3-fluoro-4-methylphenyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 40644975
(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 29296315
(2S)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 42006334
N-(4-acetamidophenyl)-3-phenyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46361169
(2R)-N-(3-methoxypropyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 41111123
N-benzhydryl-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 15999909

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide (CID 41228343) is (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is IJGFNQPMKKNQTN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-16(2)21(24-30(26,27)20-9-6-14-29-20)22(25)23-18-10-12-19(13-11-18)28-15-17-7-4-3-5-8-17/h3-14,16,21,24H,15H2,1-2H3,(H,23,25)/t21-/m0/s1.
What are the key properties of (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide?
(2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 444.58 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-(4-phenylmethoxyphenyl)-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 41228343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).