2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide

C21H25ClN2O3S — CID 55852315

IUPAC2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(OCC(C)C)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-13(2)12-27-20-10-7-17(11-19(20)22)24-21(26)14(3)28-18-8-5-16(6-9-18)23-15(4)25/h5-11,13-14H,12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyYYOAHKIIOPUSOR-UHFFFAOYSA-N
MW420.96 g/mol
LogP5.45
Rot. Bonds8

About 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide

2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide (PubChem CID 55852315) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide
PubChem CID55852315
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC Name2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(OCC(C)C)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-13(2)12-27-20-10-7-17(11-19(20)22)24-21(26)14(3)28-18-8-5-16(6-9-18)23-15(4)25/h5-11,13-14H,12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyYYOAHKIIOPUSOR-UHFFFAOYSA-N
XLogP5.45
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.96
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide
CID 119285034
N-[3-chloro-4-(2-methylpropoxy)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119715596
5-[2-(4-acetamidophenyl)sulfanylpropanoylamino]-2-chlorobenzoic acid
CID 19630335
2-(4-chlorophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 2865350
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]butanamide
CID 22775784
2-(3-acetamidophenyl)sulfanyl-N-(3,4-dichlorophenyl)propanamide
CID 18900946
N-[4-[1-(3,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100585
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2113012
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 9310323
N-(4-acetamido-3-chlorophenyl)-2-phenylsulfanylpropanamide
CID 17460927
N-[4-[1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 22783140
2-amino-N-[3-chloro-4-(2-methylpropoxy)phenyl]-4-methylsulfonylbutanamide
CID 119956470

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide?
The IUPAC name of 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide (CID 55852315) is 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide.
What is the SMILES notation for 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide?
The canonical SMILES for 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide is CC(=O)Nc1ccc(SC(C)C(=O)Nc2ccc(OCC(C)C)c(Cl)c2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide?
The InChIKey is YYOAHKIIOPUSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-13(2)12-27-20-10-7-17(11-19(20)22)24-21(26)14(3)28-18-8-5-16(6-9-18)23-15(4)25/h5-11,13-14H,12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide?
2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide has a molecular weight of 420.96 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)sulfanyl-N-[3-chloro-4-(2-methylpropoxy)phenyl]propanamide is sourced from PubChem (CID 55852315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).