3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide

C16H13ClN2OS — CID 62647174

IUPAC3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
SMILESN#Cc1cccc(NC(=O)CCSc2cccc(Cl)c2)c1
InChIInChI=1S/C16H13ClN2OS/c17-13-4-2-6-15(10-13)21-8-7-16(20)19-14-5-1-3-12(9-14)11-18/h1-6,9-10H,7-8H2,(H,19,20)
InChIKeyPJFBBPHQFVNDPR-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.33
Rot. Bonds5

About 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide

3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide (PubChem CID 62647174) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
PubChem CID62647174
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide
SMILESN#Cc1cccc(NC(=O)CCSc2cccc(Cl)c2)c1
InChIInChI=1S/C16H13ClN2OS/c17-13-4-2-6-15(10-13)21-8-7-16(20)19-14-5-1-3-12(9-14)11-18/h1-6,9-10H,7-8H2,(H,19,20)
InChIKeyPJFBBPHQFVNDPR-UHFFFAOYSA-N
XLogP4.33
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 62646994
2-(4-chlorophenyl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 734703
[2-(3-cyanoanilino)-2-oxoethyl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191792
3-[(4-chlorophenyl)methylamino]-N-(3-cyanophenyl)propanamide
CID 109021937
6-(3-chlorophenyl)sulfanyl-N-(3-hydroxyphenyl)hexanamide
CID 129189699
2-(3-chlorophenyl)sulfinyl-N-(3-cyanophenyl)acetamide
CID 64691051
N-(3-cyanophenyl)-3-(3-methylbutan-2-ylsulfanyl)propanamide
CID 103706215
N-(3-cyanophenyl)-3-(2-methylpropylsulfanyl)propanamide
CID 28887997
[3-(3-cyanoanilino)-3-oxopropyl]phosphonic acid
CID 125478329
N-(3-aminophenyl)-6-(3-chlorophenyl)sulfanylhexanamide
CID 129189700
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 16533688
3-chloro-N-[2-(3-cyanoanilino)-2-oxoethyl]benzamide
CID 9245643

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide?
The IUPAC name of 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide (CID 62647174) is 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide?
The canonical SMILES for 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide is N#Cc1cccc(NC(=O)CCSc2cccc(Cl)c2)c1.
What is the InChIKey of 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide?
The InChIKey is PJFBBPHQFVNDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-13-4-2-6-15(10-13)21-8-7-16(20)19-14-5-1-3-12(9-14)11-18/h1-6,9-10H,7-8H2,(H,19,20).
What are the key properties of 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide?
3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide has a molecular weight of 316.81 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfanyl-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 62647174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).