(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate

C20H23NO4S — CID 53447273

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate
SMILESCc1cccc(C)c1S(=O)CNC(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C20H23NO4S/c1-13-7-5-8-14(2)18(13)26(23)12-21-19(22)24-16-10-6-9-15-11-20(3,4)25-17(15)16/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKeyXNJFCKLDMYUIAN-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.87
Rot. Bonds4

About (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate (PubChem CID 53447273) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate
PubChem CID53447273
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate
SMILESCc1cccc(C)c1S(=O)CNC(=O)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C20H23NO4S/c1-13-7-5-8-14(2)18(13)26(23)12-21-19(22)24-16-10-6-9-15-11-20(3,4)25-17(15)16/h5-10H,11-12H2,1-4H3,(H,21,22)
InChIKeyXNJFCKLDMYUIAN-UHFFFAOYSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(4-fluorophenyl)methyl]carbamate
CID 171378487
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methyl-N-[methyl(propanoyl)amino]sulfanylcarbamate
CID 13160072
cyclohexanol;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CID 174624397
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-carbonochloridoyl-N-methylcarbamate
CID 13037458
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(2-methylphenyl)acetamide
CID 18074370
(2,2-dimethyl-3H-1-benzofuran-7-yl) 4-bromobenzoate
CID 2402597
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(4-tert-butyl-2-methylphenyl)sulfanyl-N-methylcarbamate
CID 23620789
ethyl 2-(N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylanilino)acetate
CID 3067960
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
CID 94156900
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(1,3-benzodioxol-5-ylsulfanyl)-N-methylcarbamate
CID 23620785
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-methylphenyl)acetamide
CID 7899894

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate (CID 53447273) is (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate is Cc1cccc(C)c1S(=O)CNC(=O)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate?
The InChIKey is XNJFCKLDMYUIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-13-7-5-8-14(2)18(13)26(23)12-21-19(22)24-16-10-6-9-15-11-20(3,4)25-17(15)16/h5-10H,11-12H2,1-4H3,(H,21,22).
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate?
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate has a molecular weight of 373.47 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl) N-[(2,6-dimethylphenyl)sulfinylmethyl]carbamate is sourced from PubChem (CID 53447273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).