(2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one

C21H27ClFNO5S2 — CID 58245606

IUPAC(2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)[C@@H](CCF)CS(=O)(=O)c1ccc(Cl)cc1)C3C2
InChIInChI=1S/C21H27ClFNO5S2/c1-20(2)15-7-9-21(20)13-31(28,29)24(18(21)11-15)19(25)14(8-10-23)12-30(26,27)17-5-3-16(22)4-6-17/h3-6,14-15,18H,7-13H2,1-2H3/t14-,15?,18?,21?/m0/s1
InChIKeyHGMIEOJNHUQLON-SMGUYCIBSA-N
MW492.03 g/mol
LogP3.46
Rot. Bonds6

About (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one

(2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one (PubChem CID 58245606) has the molecular formula C21H27ClFNO5S2 and a molecular weight of 492.03 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
PubChem CID58245606
Molecular FormulaC21H27ClFNO5S2
Molecular Weight492.03 g/mol
Exact Mass491.10
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
SMILESCC1(C)C2CCC13CS(=O)(=O)N(C(=O)[C@@H](CCF)CS(=O)(=O)c1ccc(Cl)cc1)C3C2
InChIInChI=1S/C21H27ClFNO5S2/c1-20(2)15-7-9-21(20)13-31(28,29)24(18(21)11-15)19(25)14(8-10-23)12-30(26,27)17-5-3-16(22)4-6-17/h3-6,14-15,18H,7-13H2,1-2H3/t14-,15?,18?,21?/m0/s1
InChIKeyHGMIEOJNHUQLON-SMGUYCIBSA-N
XLogP3.46
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.03
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one (CID 58245606) is (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one is CC1(C)C2CCC13CS(=O)(=O)N(C(=O)[C@@H](CCF)CS(=O)(=O)c1ccc(Cl)cc1)C3C2.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one?
The InChIKey is HGMIEOJNHUQLON-SMGUYCIBSA-N. The full InChI is InChI=1S/C21H27ClFNO5S2/c1-20(2)15-7-9-21(20)13-31(28,29)24(18(21)11-15)19(25)14(8-10-23)12-30(26,27)17-5-3-16(22)4-6-17/h3-6,14-15,18H,7-13H2,1-2H3/t14-,15?,18?,21?/m0/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one?
(2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one has a molecular weight of 492.03 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonylmethyl]-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one is sourced from PubChem (CID 58245606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).