N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide

C22H28N2O4S2 — CID 133187537

IUPACN-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide
SMILESCCC1(CC)CC(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)c2ccccc2O1
InChIInChI=1S/C22H28N2O4S2/c1-5-22(6-2)14-19(17-9-7-8-10-20(17)28-22)24-30(26,27)16-11-12-21(29-4)18(13-16)23-15(3)25/h7-13,19,24H,5-6,14H2,1-4H3,(H,23,25)
InChIKeyWQHLWKDMKSGMDI-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.73
Rot. Bonds7

About N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide

N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide (PubChem CID 133187537) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide
PubChem CID133187537
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC NameN-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide
SMILESCCC1(CC)CC(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)c2ccccc2O1
InChIInChI=1S/C22H28N2O4S2/c1-5-22(6-2)14-19(17-9-7-8-10-20(17)28-22)24-30(26,27)16-11-12-21(29-4)18(13-16)23-15(3)25/h7-13,19,24H,5-6,14H2,1-4H3,(H,23,25)
InChIKeyWQHLWKDMKSGMDI-UHFFFAOYSA-N
XLogP4.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-fluoro-3-methylbenzenesulfonamide
CID 133189812
N-[5-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-2-methylsulfanylphenyl]acetamide
CID 100590709
5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-N-ethyl-2-methoxybenzamide
CID 133166349
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-oxo-3-propan-2-yl-1,3-benzothiazole-6-sulfonamide
CID 100727751
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 133189767
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 100770415
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-5-fluoro-2-methoxybenzenesulfonamide
CID 133224858
N-[5-(diethylsulfamoyl)-2-methylsulfanylphenyl]acetamide
CID 100500584
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
1-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]methanesulfonamide
CID 100511167
N-[5-(butylsulfamoyl)-2-methylsulfanylphenyl]acetamide
CID 100553378

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide?
The IUPAC name of N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide (CID 133187537) is N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide.
What is the SMILES notation for N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide?
The canonical SMILES for N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide is CCC1(CC)CC(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)c2ccccc2O1.
What is the InChIKey of N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide?
The InChIKey is WQHLWKDMKSGMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-5-22(6-2)14-19(17-9-7-8-10-20(17)28-22)24-30(26,27)16-11-12-21(29-4)18(13-16)23-15(3)25/h7-13,19,24H,5-6,14H2,1-4H3,(H,23,25).
What are the key properties of N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide?
N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide has a molecular weight of 448.61 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-2-methylsulfanylphenyl]acetamide is sourced from PubChem (CID 133187537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).