4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide

C26H25ClN2O2S — CID 34181015

IUPAC4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)C2CC2)cc1
InChIInChI=1S/C26H25ClN2O2S/c1-28-25(30)20-6-2-18(3-7-20)16-29(23-12-13-23)26(31)21-8-4-19(5-9-21)17-32-24-14-10-22(27)11-15-24/h2-11,14-15,23H,12-13,16-17H2,1H3,(H,28,30)
InChIKeyFGYRENSXMLCWPV-UHFFFAOYSA-N
MW465.02 g/mol
LogP5.80
Rot. Bonds8

About 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide

4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide (PubChem CID 34181015) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide
PubChem CID34181015
Molecular FormulaC26H25ClN2O2S
Molecular Weight465.02 g/mol
Exact Mass464.13
IUPAC Name4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)C2CC2)cc1
InChIInChI=1S/C26H25ClN2O2S/c1-28-25(30)20-6-2-18(3-7-20)16-29(23-12-13-23)26(31)21-8-4-19(5-9-21)17-32-24-14-10-22(27)11-15-24/h2-11,14-15,23H,12-13,16-17H2,1H3,(H,28,30)
InChIKeyFGYRENSXMLCWPV-UHFFFAOYSA-N
XLogP5.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[benzoyl(cyclopropyl)amino]methyl]-N-methylbenzamide
CID 33351912
4-[[cyclopropyl-(4-methylsulfonylbenzoyl)amino]methyl]-N-methylbenzamide
CID 33351444
4-chloro-N-cyclopropyl-3-iodo-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 39881157
4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide
CID 9124093
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 78811592
N-cyclopropyl-5-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]thiophene-2-carboxamide
CID 33351813
4-[[cyclopropyl-[4-(trifluoromethylsulfonyl)benzoyl]amino]methyl]-N-methylbenzamide
CID 37154016
5-bromo-2-chloro-N-cyclopropyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 33352305
4-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 7958609
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7987976
N-cyclopropyl-3,4,5-triethoxy-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 33351847

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide (CID 34181015) is 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)C2CC2)cc1.
What is the InChIKey of 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide?
The InChIKey is FGYRENSXMLCWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-28-25(30)20-6-2-18(3-7-20)16-29(23-12-13-23)26(31)21-8-4-19(5-9-21)17-32-24-14-10-22(27)11-15-24/h2-11,14-15,23H,12-13,16-17H2,1H3,(H,28,30).
What are the key properties of 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide?
4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide has a molecular weight of 465.02 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 34181015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).