(2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide

C16H20ClNO4S — CID 37005184

IUPAC(2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCCN(C(=O)[C@H]1Cc2cc(Cl)ccc2O1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO4S/c1-2-6-18(13-5-7-23(20,21)10-13)16(19)15-9-11-8-12(17)3-4-14(11)22-15/h3-4,8,13,15H,2,5-7,9-10H2,1H3/t13-,15-/m1/s1
InChIKeyKILCAXQFLJBKMR-UKRRQHHQSA-N
MW357.86 g/mol
LogP2.07
Rot. Bonds4

About (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 37005184) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID37005184
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Name(2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCCCN(C(=O)[C@H]1Cc2cc(Cl)ccc2O1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO4S/c1-2-6-18(13-5-7-23(20,21)10-13)16(19)15-9-11-8-12(17)3-4-14(11)22-15/h3-4,8,13,15H,2,5-7,9-10H2,1H3/t13-,15-/m1/s1
InChIKeyKILCAXQFLJBKMR-UKRRQHHQSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-cyclopropyl-N-(2-hydroxyethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 43577374
(2S)-N-(2-amino-2-oxoethyl)-5-chloro-N-cyclopentyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 95580315
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-propylbenzamide
CID 78816353
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
CID 78789197
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3813491
N-(azetidin-3-yl)-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 66215662
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
5-chloro-N-ethyl-N-(4-fluorophenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 18090415

Frequently Asked Questions

What is the IUPAC name of (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 37005184) is (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide is CCCN(C(=O)[C@H]1Cc2cc(Cl)ccc2O1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is KILCAXQFLJBKMR-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-2-6-18(13-5-7-23(20,21)10-13)16(19)15-9-11-8-12(17)3-4-14(11)22-15/h3-4,8,13,15H,2,5-7,9-10H2,1H3/t13-,15-/m1/s1.
What are the key properties of (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 357.86 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 37005184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).