N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide

C23H22F2N2OS — CID 16564014

IUPACN-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1ccc(F)c(F)c1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H22F2N2OS/c1-16(2)27(23(28)15-29-20-12-13-21(24)22(25)14-20)19-10-8-18(9-11-19)26-17-6-4-3-5-7-17/h3-14,16,26H,15H2,1-2H3
InChIKeyMLHDUQIAYYDVPB-UHFFFAOYSA-N
MW412.51 g/mol
LogP6.24
Rot. Bonds7

About N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide

N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide (PubChem CID 16564014) has the molecular formula C23H22F2N2OS and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide
PubChem CID16564014
Molecular FormulaC23H22F2N2OS
Molecular Weight412.51 g/mol
Exact Mass412.14
IUPAC NameN-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide
SMILESCC(C)N(C(=O)CSc1ccc(F)c(F)c1)c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C23H22F2N2OS/c1-16(2)27(23(28)15-29-20-12-13-21(24)22(25)14-20)19-10-8-18(9-11-19)26-17-6-4-3-5-7-17/h3-14,16,26H,15H2,1-2H3
InChIKeyMLHDUQIAYYDVPB-UHFFFAOYSA-N
XLogP6.24
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.51
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide?
The IUPAC name of N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide (CID 16564014) is N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide?
The canonical SMILES for N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide is CC(C)N(C(=O)CSc1ccc(F)c(F)c1)c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide?
The InChIKey is MLHDUQIAYYDVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2OS/c1-16(2)27(23(28)15-29-20-12-13-21(24)22(25)14-20)19-10-8-18(9-11-19)26-17-6-4-3-5-7-17/h3-14,16,26H,15H2,1-2H3.
What are the key properties of N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide?
N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide has a molecular weight of 412.51 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-(3,4-difluorophenyl)sulfanyl-N-propan-2-ylacetamide is sourced from PubChem (CID 16564014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).