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

C23H28ClNO4S — CID 56669106

IUPAC5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccc2c(c1)C=CC(C)(C)O2)CC(C)C
InChIInChI=1S/C23H28ClNO4S/c1-16(2)14-25(30(26,27)22-13-19(24)7-9-21(22)28-5)15-17-6-8-20-18(12-17)10-11-23(3,4)29-20/h6-13,16H,14-15H2,1-5H3
InChIKeyHOYJAERBRAABPK-UHFFFAOYSA-N
MW450.00 g/mol
LogP5.38
Rot. Bonds7

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

5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 56669106) has the molecular formula C23H28ClNO4S and a molecular weight of 450.00 g/mol. Its IUPAC name is 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID56669106
Molecular FormulaC23H28ClNO4S
Molecular Weight450.00 g/mol
Exact Mass449.14
IUPAC Name5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccc2c(c1)C=CC(C)(C)O2)CC(C)C
InChIInChI=1S/C23H28ClNO4S/c1-16(2)14-25(30(26,27)22-13-19(24)7-9-21(22)28-5)15-17-6-8-20-18(12-17)10-11-23(3,4)29-20/h6-13,16H,14-15H2,1-5H3
InChIKeyHOYJAERBRAABPK-UHFFFAOYSA-N
XLogP5.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.00
LogP ≤ 55.38
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-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide (CID 56669106) is 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)N(Cc1ccc2c(c1)C=CC(C)(C)O2)CC(C)C.
What is the InChIKey of 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is HOYJAERBRAABPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4S/c1-16(2)14-25(30(26,27)22-13-19(24)7-9-21(22)28-5)15-17-6-8-20-18(12-17)10-11-23(3,4)29-20/h6-13,16H,14-15H2,1-5H3.
What are the key properties of 5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide?
5-chloro-N-[(2,2-dimethylchromen-6-yl)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 450.00 g/mol, XLogP of 5.38, 7 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-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 56669106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).