3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide

C21H19ClN2O3S — CID 3256087

IUPAC3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide
SMILESCC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-14(25)23-19-12-15(21(26)24(2)13-17-4-3-11-27-17)5-10-20(19)28-18-8-6-16(22)7-9-18/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyACLHHSXTBPKXHE-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.31
Rot. Bonds6

About 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide

3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide (PubChem CID 3256087) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide
PubChem CID3256087
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide
SMILESCC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN2O3S/c1-14(25)23-19-12-15(21(26)24(2)13-17-4-3-11-27-17)5-10-20(19)28-18-8-6-16(22)7-9-18/h3-12H,13H2,1-2H3,(H,23,25)
InChIKeyACLHHSXTBPKXHE-UHFFFAOYSA-N
XLogP5.31
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide?
The IUPAC name of 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide (CID 3256087) is 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide.
What is the SMILES notation for 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide?
The canonical SMILES for 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide is CC(=O)Nc1cc(C(=O)N(C)Cc2ccco2)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide?
The InChIKey is ACLHHSXTBPKXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-14(25)23-19-12-15(21(26)24(2)13-17-4-3-11-27-17)5-10-20(19)28-18-8-6-16(22)7-9-18/h3-12H,13H2,1-2H3,(H,23,25).
What are the key properties of 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide?
3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide has a molecular weight of 414.91 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-4-(4-chlorophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-methylbenzamide is sourced from PubChem (CID 3256087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).