2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide

C21H25ClN2O4S — CID 100528225

IUPAC2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
SMILESCCC1(CC)C[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2O1
InChIInChI=1S/C21H25ClN2O4S/c1-4-21(5-2)13-18(15-8-6-7-9-19(15)28-21)23-20(25)16-12-14(10-11-17(16)22)24-29(3,26)27/h6-12,18,24H,4-5,13H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyPESBZKHOHZPUQI-SFHVURJKSA-N
MW436.96 g/mol
LogP4.52
Rot. Bonds6

About 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide

2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide (PubChem CID 100528225) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
PubChem CID100528225
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
SMILESCCC1(CC)C[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2O1
InChIInChI=1S/C21H25ClN2O4S/c1-4-21(5-2)13-18(15-8-6-7-9-19(15)28-21)23-20(25)16-12-14(10-11-17(16)22)24-29(3,26)27/h6-12,18,24H,4-5,13H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyPESBZKHOHZPUQI-SFHVURJKSA-N
XLogP4.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100581872
5-bromo-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537655
2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 133262150
4-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 100518184
1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea
CID 100690269
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235513
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125061074
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-methyl-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 133219484
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133162780
3-(3,4-dichlorophenyl)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100592838
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-(methanesulfonamido)benzamide
CID 41368497

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide?
The IUPAC name of 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide (CID 100528225) is 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide.
What is the SMILES notation for 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide?
The canonical SMILES for 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide is CCC1(CC)C[C@H](NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)c2ccccc2O1.
What is the InChIKey of 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide?
The InChIKey is PESBZKHOHZPUQI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-4-21(5-2)13-18(15-8-6-7-9-19(15)28-21)23-20(25)16-12-14(10-11-17(16)22)24-29(3,26)27/h6-12,18,24H,4-5,13H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide?
2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide has a molecular weight of 436.96 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide is sourced from PubChem (CID 100528225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).