4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide

C20H20ClN3OS — CID 112793477

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide
SMILESCC(C)n1nccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3OS/c1-14(2)24-19(11-12-22-24)23-20(25)16-5-3-15(4-6-16)13-26-18-9-7-17(21)8-10-18/h3-12,14H,13H2,1-2H3,(H,23,25)
InChIKeyDTBDAALTWOCRMW-UHFFFAOYSA-N
MW385.92 g/mol
LogP5.66
Rot. Bonds6

About 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide

4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide (PubChem CID 112793477) has the molecular formula C20H20ClN3OS and a molecular weight of 385.92 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide
PubChem CID112793477
Molecular FormulaC20H20ClN3OS
Molecular Weight385.92 g/mol
Exact Mass385.10
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide
SMILESCC(C)n1nccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H20ClN3OS/c1-14(2)24-19(11-12-22-24)23-20(25)16-5-3-15(4-6-16)13-26-18-9-7-17(21)8-10-18/h3-12,14H,13H2,1-2H3,(H,23,25)
InChIKeyDTBDAALTWOCRMW-UHFFFAOYSA-N
XLogP5.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.92
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
4-(1H-benzimidazol-2-ylsulfanylmethyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30181995
N-[(1R)-1-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7948805
4-tert-butyl-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30182601
3-(4-chlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 30186728
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 33327319
N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7987976
4-[(4-chlorophenyl)sulfanylmethyl]-N-(4-ethoxyphenyl)benzamide
CID 3097680
N-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 3097669
N-(2-propan-2-ylpyrazol-3-yl)naphthalene-2-carboxamide
CID 30183164
3,4,5-trifluoro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 63188295
4-(methylsulfamoyl)-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30186458

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide (CID 112793477) is 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide is CC(C)n1nccc1NC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The InChIKey is DTBDAALTWOCRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3OS/c1-14(2)24-19(11-12-22-24)23-20(25)16-5-3-15(4-6-16)13-26-18-9-7-17(21)8-10-18/h3-12,14H,13H2,1-2H3,(H,23,25).
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide has a molecular weight of 385.92 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-N-(2-propan-2-ylpyrazol-3-yl)benzamide is sourced from PubChem (CID 112793477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).