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

C25H23Cl2NO3S — CID 56665652

IUPACN-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cc(Cl)ccc3Cl)ccc2O1
InChIInChI=1S/C25H23Cl2NO3S/c1-25(2)13-12-20-14-19(8-11-23(20)31-25)17-28(16-18-6-4-3-5-7-18)32(29,30)24-15-21(26)9-10-22(24)27/h3-15H,16-17H2,1-2H3
InChIKeyDKMRLPJXULFOHG-UHFFFAOYSA-N
MW488.44 g/mol
LogP6.57
Rot. Bonds6

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

N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide (PubChem CID 56665652) has the molecular formula C25H23Cl2NO3S and a molecular weight of 488.44 g/mol. Its IUPAC name is N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide
PubChem CID56665652
Molecular FormulaC25H23Cl2NO3S
Molecular Weight488.44 g/mol
Exact Mass487.08
IUPAC NameN-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide
SMILESCC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cc(Cl)ccc3Cl)ccc2O1
InChIInChI=1S/C25H23Cl2NO3S/c1-25(2)13-12-20-14-19(8-11-23(20)31-25)17-28(16-18-6-4-3-5-7-18)32(29,30)24-15-21(26)9-10-22(24)27/h3-15H,16-17H2,1-2H3
InChIKeyDKMRLPJXULFOHG-UHFFFAOYSA-N
XLogP6.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.44
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide?
The IUPAC name of N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide (CID 56665652) is N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide is CC1(C)C=Cc2cc(CN(Cc3ccccc3)S(=O)(=O)c3cc(Cl)ccc3Cl)ccc2O1.
What is the InChIKey of N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide?
The InChIKey is DKMRLPJXULFOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO3S/c1-25(2)13-12-20-14-19(8-11-23(20)31-25)17-28(16-18-6-4-3-5-7-18)32(29,30)24-15-21(26)9-10-22(24)27/h3-15H,16-17H2,1-2H3.
What are the key properties of N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide?
N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide has a molecular weight of 488.44 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,5-dichloro-N-[(2,2-dimethylchromen-6-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 56665652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).