2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide

C22H27ClN2O4S — CID 133262150

IUPAC2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
SMILESCCC1(CC)CC(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2Cl)c2ccccc2O1
InChIInChI=1S/C22H27ClN2O4S/c1-5-22(6-2)14-19(17-9-7-8-10-20(17)29-22)24-21(26)16-12-11-15(13-18(16)23)25(3)30(4,27)28/h7-13,19H,5-6,14H2,1-4H3,(H,24,26)
InChIKeyNCTJYJUMBRDIIR-UHFFFAOYSA-N
MW450.99 g/mol
LogP4.55
Rot. Bonds6

About 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide

2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 133262150) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
PubChem CID133262150
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
SMILESCCC1(CC)CC(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2Cl)c2ccccc2O1
InChIInChI=1S/C22H27ClN2O4S/c1-5-22(6-2)14-19(17-9-7-8-10-20(17)29-22)24-21(26)16-12-11-15(13-18(16)23)25(3)30(4,27)28/h7-13,19H,5-6,14H2,1-4H3,(H,24,26)
InChIKeyNCTJYJUMBRDIIR-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonamido)-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100581872
2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
CID 100528225
5-bromo-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537655
2-chloro-4-[methyl(methylsulfonyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 133145463
2-chloro-4-[methyl(methylsulfonyl)amino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 125042681
(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)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]propanamide
CID 133160355
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125054372
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-[methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 100712005
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133162780
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 132658756
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235513

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide (CID 133262150) is 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide is CCC1(CC)CC(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2Cl)c2ccccc2O1.
What is the InChIKey of 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is NCTJYJUMBRDIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-5-22(6-2)14-19(17-9-7-8-10-20(17)29-22)24-21(26)16-12-11-15(13-18(16)23)25(3)30(4,27)28/h7-13,19H,5-6,14H2,1-4H3,(H,24,26).
What are the key properties of 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide?
2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 450.99 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 133262150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).