2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide

C22H27ClN2O4S — CID 133185025

IUPAC2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H27ClN2O4S/c1-15-9-10-17-19(12-22(2,3)29-20(17)11-15)24-21(26)14-25(30(4,27)28)13-16-7-5-6-8-18(16)23/h5-11,19H,12-14H2,1-4H3,(H,24,26)
InChIKeyKUNUNPUWWMATSO-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.83
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide

2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide (PubChem CID 133185025) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
PubChem CID133185025
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
SMILESCc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O
InChIInChI=1S/C22H27ClN2O4S/c1-15-9-10-17-19(12-22(2,3)29-20(17)11-15)24-21(26)14-25(30(4,27)28)13-16-7-5-6-8-18(16)23/h5-11,19H,12-14H2,1-4H3,(H,24,26)
InChIKeyKUNUNPUWWMATSO-UHFFFAOYSA-N
XLogP3.83
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)methyl-methylsulfonylamino]-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100603757
2-(2-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30219598
2-[N-(benzenesulfonyl)-2-chloroanilino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892200
2-(2-bromo-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896217
2-(4-chlorophenyl)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132652521
2-(2-fluorophenyl)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100637040
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895274
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30219272
2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132665004
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30225114
2-(2,4,5-trichloro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898435
2-(N-methylsulfonyl-4-phenoxyanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896181

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide (CID 133185025) is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide is Cc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
The InChIKey is KUNUNPUWWMATSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-15-9-10-17-19(12-22(2,3)29-20(17)11-15)24-21(26)14-25(30(4,27)28)13-16-7-5-6-8-18(16)23/h5-11,19H,12-14H2,1-4H3,(H,24,26).
What are the key properties of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide?
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide has a molecular weight of 450.99 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide is sourced from PubChem (CID 133185025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).