(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid

C22H24N2O6S2 — CID 10205830

IUPAC(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCCC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)O)cc12
InChIInChI=1S/C22H24N2O6S2/c1-4-19(25)23-13-5-7-15-16-12-14(6-8-17(16)30-18(15)11-13)32(28,29)24-9-10-31-22(2,3)20(24)21(26)27/h5-8,11-12,20H,4,9-10H2,1-3H3,(H,23,25)(H,26,27)/t20-/m0/s1
InChIKeyHGRUNYOKDYYFIO-FQEVSTJZSA-N
MW476.58 g/mol
LogP3.90
Rot. Bonds5

About (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid

(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 10205830) has the molecular formula C22H24N2O6S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
PubChem CID10205830
Molecular FormulaC22H24N2O6S2
Molecular Weight476.58 g/mol
Exact Mass476.11
IUPAC Name(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCCC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)O)cc12
InChIInChI=1S/C22H24N2O6S2/c1-4-19(25)23-13-5-7-15-16-12-14(6-8-17(16)30-18(15)11-13)32(28,29)24-9-10-31-22(2,3)20(24)21(26)27/h5-8,11-12,20H,4,9-10H2,1-3H3,(H,23,25)(H,26,27)/t20-/m0/s1
InChIKeyHGRUNYOKDYYFIO-FQEVSTJZSA-N
XLogP3.90
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid with MolForge

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Related Compounds

4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 18540340
N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide
CID 10122277
2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
CID 10282009
(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10280220
(3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10145375
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441115
2,2-dimethyl-4-(4-naphthalen-1-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441076
2,2-dimethyl-4-[4-[4-[(1,2,4-triazol-4-ylamino)methyl]phenyl]phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441199
2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441178
4-[4-[4-[(cyclohexylamino)methyl]phenyl]phenyl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 23441096
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid (CID 10205830) is (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid is CCC(=O)Nc1ccc2c(c1)oc1ccc(S(=O)(=O)N3CCSC(C)(C)[C@@H]3C(=O)O)cc12.
What is the InChIKey of (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is HGRUNYOKDYYFIO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O6S2/c1-4-19(25)23-13-5-7-15-16-12-14(6-8-17(16)30-18(15)11-13)32(28,29)24-9-10-31-22(2,3)20(24)21(26)27/h5-8,11-12,20H,4,9-10H2,1-3H3,(H,23,25)(H,26,27)/t20-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid?
(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 10205830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).