[4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate

C22H27NO5S — CID 151703750

IUPAC[4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
SMILESCC(CC1CCc2ccc(S(=O)(=O)c3ccccc3)cc2O1)C(C)(C)OC(N)=O
InChIInChI=1S/C22H27NO5S/c1-15(22(2,3)28-21(23)24)13-17-11-9-16-10-12-19(14-20(16)27-17)29(25,26)18-7-5-4-6-8-18/h4-8,10,12,14-15,17H,9,11,13H2,1-3H3,(H2,23,24)
InChIKeyRFDLKXXCURUTNM-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.11
Rot. Bonds6

About [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate

[4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate (PubChem CID 151703750) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
PubChem CID151703750
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name[4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate
SMILESCC(CC1CCc2ccc(S(=O)(=O)c3ccccc3)cc2O1)C(C)(C)OC(N)=O
InChIInChI=1S/C22H27NO5S/c1-15(22(2,3)28-21(23)24)13-17-11-9-16-10-12-19(14-20(16)27-17)29(25,26)18-7-5-4-6-8-18/h4-8,10,12,14-15,17H,9,11,13H2,1-3H3,(H2,23,24)
InChIKeyRFDLKXXCURUTNM-UHFFFAOYSA-N
XLogP4.11
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate?
The IUPAC name of [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate (CID 151703750) is [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate.
What is the SMILES notation for [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate?
The canonical SMILES for [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate is CC(CC1CCc2ccc(S(=O)(=O)c3ccccc3)cc2O1)C(C)(C)OC(N)=O.
What is the InChIKey of [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate?
The InChIKey is RFDLKXXCURUTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-15(22(2,3)28-21(23)24)13-17-11-9-16-10-12-19(14-20(16)27-17)29(25,26)18-7-5-4-6-8-18/h4-8,10,12,14-15,17H,9,11,13H2,1-3H3,(H2,23,24).
What are the key properties of [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate?
[4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate has a molecular weight of 417.53 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-2,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 151703750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).