5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide

C25H24ClNO4S — CID 56675940

IUPAC5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccc2c(c1)C=CC(C)(C)O2)c1ccccc1
InChIInChI=1S/C25H24ClNO4S/c1-25(2)14-13-19-15-18(9-11-22(19)31-25)17-27(21-7-5-4-6-8-21)32(28,29)24-16-20(26)10-12-23(24)30-3/h4-16H,17H2,1-3H3
InChIKeyVDVKHRQUCIFUFT-UHFFFAOYSA-N
MW469.99 g/mol
LogP5.93
Rot. Bonds6

About 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide

5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide (PubChem CID 56675940) has the molecular formula C25H24ClNO4S and a molecular weight of 469.99 g/mol. Its IUPAC name is 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide
PubChem CID56675940
Molecular FormulaC25H24ClNO4S
Molecular Weight469.99 g/mol
Exact Mass469.11
IUPAC Name5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccc2c(c1)C=CC(C)(C)O2)c1ccccc1
InChIInChI=1S/C25H24ClNO4S/c1-25(2)14-13-19-15-18(9-11-22(19)31-25)17-27(21-7-5-4-6-8-21)32(28,29)24-16-20(26)10-12-23(24)30-3/h4-16H,17H2,1-3H3
InChIKeyVDVKHRQUCIFUFT-UHFFFAOYSA-N
XLogP5.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.99
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide (CID 56675940) is 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccc2c(c1)C=CC(C)(C)O2)c1ccccc1.
What is the InChIKey of 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide?
The InChIKey is VDVKHRQUCIFUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO4S/c1-25(2)14-13-19-15-18(9-11-22(19)31-25)17-27(21-7-5-4-6-8-21)32(28,29)24-16-20(26)10-12-23(24)30-3/h4-16H,17H2,1-3H3.
What are the key properties of 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide?
5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide has a molecular weight of 469.99 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-phenylbenzenesulfonamide is sourced from PubChem (CID 56675940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).