2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide

C25H23Cl2NO4S — CID 56665512

IUPAC2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide
SMILESCOc1c(CN(c2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H23Cl2NO4S/c1-25(2)14-13-17-9-10-18(23(31-3)24(17)32-25)16-28(20-7-5-4-6-8-20)33(29,30)22-15-19(26)11-12-21(22)27/h4-15H,16H2,1-3H3
InChIKeyQLBVVKAAQKDMDR-UHFFFAOYSA-N
MW504.44 g/mol
LogP6.58
Rot. Bonds6

About 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide

2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide (PubChem CID 56665512) has the molecular formula C25H23Cl2NO4S and a molecular weight of 504.44 g/mol. Its IUPAC name is 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide
PubChem CID56665512
Molecular FormulaC25H23Cl2NO4S
Molecular Weight504.44 g/mol
Exact Mass503.07
IUPAC Name2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide
SMILESCOc1c(CN(c2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)ccc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H23Cl2NO4S/c1-25(2)14-13-17-9-10-18(23(31-3)24(17)32-25)16-28(20-7-5-4-6-8-20)33(29,30)22-15-19(26)11-12-21(22)27/h4-15H,16H2,1-3H3
InChIKeyQLBVVKAAQKDMDR-UHFFFAOYSA-N
XLogP6.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide (CID 56665512) is 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide is COc1c(CN(c2ccccc2)S(=O)(=O)c2cc(Cl)ccc2Cl)ccc2c1OC(C)(C)C=C2.
What is the InChIKey of 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide?
The InChIKey is QLBVVKAAQKDMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO4S/c1-25(2)14-13-17-9-10-18(23(31-3)24(17)32-25)16-28(20-7-5-4-6-8-20)33(29,30)22-15-19(26)11-12-21(22)27/h4-15H,16H2,1-3H3.
What are the key properties of 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide?
2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide has a molecular weight of 504.44 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(8-methoxy-2,2-dimethylchromen-7-yl)methyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 56665512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).