(2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide

C20H26N2O6S — CID 91121558

IUPAC(2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide
SMILESC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC(C)(C)C)NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C20H26N2O6S/c1-12-18(15(23)11-27-12)21-19(24)14(10-20(2,3)4)22-29(25,26)17-9-13-7-5-6-8-16(13)28-17/h5-9,12,14,18,22H,10-11H2,1-4H3,(H,21,24)/t12-,14-,18-/m0/s1
InChIKeyQNLNBGKVDKORGE-YEWDVWPNSA-N
MW422.50 g/mol
LogP1.99
Rot. Bonds6

About (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide

(2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide (PubChem CID 91121558) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide
PubChem CID91121558
Molecular FormulaC20H26N2O6S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name(2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide
SMILESC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC(C)(C)C)NS(=O)(=O)c1cc2ccccc2o1
InChIInChI=1S/C20H26N2O6S/c1-12-18(15(23)11-27-12)21-19(24)14(10-20(2,3)4)22-29(25,26)17-9-13-7-5-6-8-16(13)28-17/h5-9,12,14,18,22H,10-11H2,1-4H3,(H,21,24)/t12-,14-,18-/m0/s1
InChIKeyQNLNBGKVDKORGE-YEWDVWPNSA-N
XLogP1.99
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide with MolForge

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Launch Full Analysis

Related Compounds

2-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154780512
N-[4,4-dimethyl-1-[[(2S,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-2-methylfuran-3-carboxamide
CID 91117543
N-[4,4-dimethyl-1-[[(2S,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 91114761
2-(1-benzofuran-2-ylsulfonylamino)-2-cyclopropylacetic acid
CID 136533044
4-methyl-N-[(2R,3S)-2-methyl-4-oxooxolan-3-yl]-2-(3-phenylphenyl)pentanamide
CID 10133440
4-methyl-4-(1-methylcyclopropyl)-N-(2-methyl-4-oxooxolan-3-yl)-2-[(8-methylsulfonyl-2-oxo-1,3-benzoxazin-4-yl)amino]pentanamide
CID 10164265
5-methoxy-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 90895144
3-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154782457
2-amino-N-[4-methyl-1-[[(2R,3S)-2-methyl-4-oxooxolan-3-yl]amino]-1-oxopentan-2-yl]benzamide
CID 90757931
(2S)-2-[(4-tert-butylphenyl)methylsulfonyl]-4-methyl-N-[(3R)-2-methyl-4-oxooxolan-3-yl]pentanamide
CID 90789755
3-(1-benzofuran-2-ylsulfonylamino)-3-cyclobutylbutanoic acid
CID 167903150
N-[(2S)-4,4-dimethyl-1-[(3-methyl-5-oxooxan-4-yl)amino]-1-oxopentan-2-yl]-4-hydroxy-3-methylbenzamide
CID 10157216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide?
The IUPAC name of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide (CID 91121558) is (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide.
What is the SMILES notation for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide?
The canonical SMILES for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide is C[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC(C)(C)C)NS(=O)(=O)c1cc2ccccc2o1.
What is the InChIKey of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide?
The InChIKey is QNLNBGKVDKORGE-YEWDVWPNSA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-12-18(15(23)11-27-12)21-19(24)14(10-20(2,3)4)22-29(25,26)17-9-13-7-5-6-8-16(13)28-17/h5-9,12,14,18,22H,10-11H2,1-4H3,(H,21,24)/t12-,14-,18-/m0/s1.
What are the key properties of (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide?
(2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide has a molecular weight of 422.50 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-benzofuran-2-ylsulfonylamino)-4,4-dimethyl-N-[(2S,3S)-2-methyl-4-oxooxolan-3-yl]pentanamide is sourced from PubChem (CID 91121558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).