N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide

C20H24BrNO3S — CID 22447236

IUPACN-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CC(C)(C)Oc2ccc(-c3ccc(Br)cc3)cc21
InChIInChI=1S/C20H24BrNO3S/c1-5-26(23,24)22(4)18-13-20(2,3)25-19-11-8-15(12-17(18)19)14-6-9-16(21)10-7-14/h6-12,18H,5,13H2,1-4H3
InChIKeyIDASCNMHUUUGMS-UHFFFAOYSA-N
MW438.39 g/mol
LogP5.00
Rot. Bonds4

About N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide

N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide (PubChem CID 22447236) has the molecular formula C20H24BrNO3S and a molecular weight of 438.39 g/mol. Its IUPAC name is N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
PubChem CID22447236
Molecular FormulaC20H24BrNO3S
Molecular Weight438.39 g/mol
Exact Mass437.07
IUPAC NameN-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CC(C)(C)Oc2ccc(-c3ccc(Br)cc3)cc21
InChIInChI=1S/C20H24BrNO3S/c1-5-26(23,24)22(4)18-13-20(2,3)25-19-11-8-15(12-17(18)19)14-6-9-16(21)10-7-14/h6-12,18H,5,13H2,1-4H3
InChIKeyIDASCNMHUUUGMS-UHFFFAOYSA-N
XLogP5.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.39
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide?
The IUPAC name of N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide (CID 22447236) is N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide?
The canonical SMILES for N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)C1CC(C)(C)Oc2ccc(-c3ccc(Br)cc3)cc21.
What is the InChIKey of N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide?
The InChIKey is IDASCNMHUUUGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO3S/c1-5-26(23,24)22(4)18-13-20(2,3)25-19-11-8-15(12-17(18)19)14-6-9-16(21)10-7-14/h6-12,18H,5,13H2,1-4H3.
What are the key properties of N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide?
N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide has a molecular weight of 438.39 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-bromophenyl)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylethanesulfonamide is sourced from PubChem (CID 22447236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).