2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide

C22H25Cl2NO3S — CID 56679260

IUPAC2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H25Cl2NO3S/c1-15(2)13-25(29(26,27)21-12-18(23)6-7-19(21)24)14-16-5-8-20-17(11-16)9-10-22(3,4)28-20/h5-12,15H,13-14H2,1-4H3
InChIKeyWYHNPGCXYCAGNR-UHFFFAOYSA-N
MW454.42 g/mol
LogP6.02
Rot. Bonds6

About 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide

2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 56679260) has the molecular formula C22H25Cl2NO3S and a molecular weight of 454.42 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID56679260
Molecular FormulaC22H25Cl2NO3S
Molecular Weight454.42 g/mol
Exact Mass453.09
IUPAC Name2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H25Cl2NO3S/c1-15(2)13-25(29(26,27)21-12-18(23)6-7-19(21)24)14-16-5-8-20-17(11-16)9-10-22(3,4)28-20/h5-12,15H,13-14H2,1-4H3
InChIKeyWYHNPGCXYCAGNR-UHFFFAOYSA-N
XLogP6.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.42
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide (CID 56679260) is 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is WYHNPGCXYCAGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3S/c1-15(2)13-25(29(26,27)21-12-18(23)6-7-19(21)24)14-16-5-8-20-17(11-16)9-10-22(3,4)28-20/h5-12,15H,13-14H2,1-4H3.
What are the key properties of 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide?
2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 454.42 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 56679260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).