4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide

C21H24ClN3O3S — CID 55669871

IUPAC4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-13-5-8-16(9-6-13)23-19(26)12-29-14(2)20(27)24-18-11-15(7-10-17(18)22)21(28)25(3)4/h5-11,14H,12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyVFVZNSHOVPLRHW-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.05
Rot. Bonds7

About 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide

4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide (PubChem CID 55669871) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide.

Molecular Properties

Compound Name4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide
PubChem CID55669871
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide
SMILESCc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-13-5-8-16(9-6-13)23-19(26)12-29-14(2)20(27)24-18-11-15(7-10-17(18)22)21(28)25(3)4/h5-11,14H,12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyVFVZNSHOVPLRHW-UHFFFAOYSA-N
XLogP4.05
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535491
N-(2,4-dimethylphenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4257901
N-(2,5-dichlorophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 44639281
(2S)-N-[2-(dimethylamino)-2-oxoethyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9480955
2-[(2R)-1-(2,2-dimethylhydrazinyl)-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9180108
N-(3,5-difluorophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 134061510
(2S)-N-[(2,4-dichlorophenyl)methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9218135
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 9304932
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(2,3,4-trifluorophenyl)propanamide
CID 78781372
3-[(2-bromo-3-methylbutanoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 43696142
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide?
The IUPAC name of 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide (CID 55669871) is 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide.
What is the SMILES notation for 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide?
The canonical SMILES for 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide is Cc1ccc(NC(=O)CSC(C)C(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)cc1.
What is the InChIKey of 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide?
The InChIKey is VFVZNSHOVPLRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-13-5-8-16(9-6-13)23-19(26)12-29-14(2)20(27)24-18-11-15(7-10-17(18)22)21(28)25(3)4/h5-11,14H,12H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide?
4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide has a molecular weight of 433.96 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-dimethyl-3-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]benzamide is sourced from PubChem (CID 55669871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).