3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide

C21H23Cl2NOS — CID 91546809

IUPAC3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide
SMILESCC1CC(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CSC1C
InChIInChI=1S/C21H23Cl2NOS/c1-13-9-16(12-26-14(13)2)10-15-3-6-18(7-4-15)24-21(25)17-5-8-19(22)20(23)11-17/h3-8,11,13-14,16H,9-10,12H2,1-2H3,(H,24,25)
InChIKeySNQRDVUUCAYURK-UHFFFAOYSA-N
MW408.39 g/mol
LogP6.57
Rot. Bonds4

About 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide

3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide (PubChem CID 91546809) has the molecular formula C21H23Cl2NOS and a molecular weight of 408.39 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide
PubChem CID91546809
Molecular FormulaC21H23Cl2NOS
Molecular Weight408.39 g/mol
Exact Mass407.09
IUPAC Name3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide
SMILESCC1CC(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CSC1C
InChIInChI=1S/C21H23Cl2NOS/c1-13-9-16(12-26-14(13)2)10-15-3-6-18(7-4-15)24-21(25)17-5-8-19(22)20(23)11-17/h3-8,11,13-14,16H,9-10,12H2,1-2H3,(H,24,25)
InChIKeySNQRDVUUCAYURK-UHFFFAOYSA-N
XLogP6.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-[4-[(5-methyl-6-propyloxan-3-yl)methyl]phenyl]benzamide
CID 91330613
3,4-dichloro-N-[4-(methylaminomethyl)phenyl]benzamide
CID 71019742
3-chloro-N-[4-[(5,6-dimethyloxan-3-yl)methyl]phenyl]benzamide
CID 91585466
3,4-dichloro-N-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]benzamide chloride
CID 25269154
2-bicyclo[2.2.1]heptanyl-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-dimethylazanium
CID 11633080
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696
N-[4-(tert-butylamino)phenyl]-3,4-dichlorobenzamide
CID 112984878
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970
3,4-dichloro-N-(3,4-dimethylphenyl)benzamide
CID 677956
3,4-dichloro-N-[[3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]phenyl]methyl]benzamide
CID 25054825
4-(aminomethyl)-N-(3,4-dichlorophenyl)benzamide
CID 24699191
N-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]phenyl]acetamide
CID 46089334

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide (CID 91546809) is 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide is CC1CC(Cc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)CSC1C.
What is the InChIKey of 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide?
The InChIKey is SNQRDVUUCAYURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NOS/c1-13-9-16(12-26-14(13)2)10-15-3-6-18(7-4-15)24-21(25)17-5-8-19(22)20(23)11-17/h3-8,11,13-14,16H,9-10,12H2,1-2H3,(H,24,25).
What are the key properties of 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide?
3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide has a molecular weight of 408.39 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[4-[(5,6-dimethylthian-3-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 91546809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).