3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide

C16H17ClN2OS — CID 2814928

IUPAC3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide
SMILESCC(C)(CC(=O)Nc1cccnc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-16(2,21-14-7-5-12(17)6-8-14)10-15(20)19-13-4-3-9-18-11-13/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyBTOAYOHUNSGUID-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.63
Rot. Bonds5

About 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide

3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide (PubChem CID 2814928) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide
PubChem CID2814928
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide
SMILESCC(C)(CC(=O)Nc1cccnc1)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-16(2,21-14-7-5-12(17)6-8-14)10-15(20)19-13-4-3-9-18-11-13/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyBTOAYOHUNSGUID-UHFFFAOYSA-N
XLogP4.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide (CID 2814928) is 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide is CC(C)(CC(=O)Nc1cccnc1)Sc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide?
The InChIKey is BTOAYOHUNSGUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-16(2,21-14-7-5-12(17)6-8-14)10-15(20)19-13-4-3-9-18-11-13/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide?
3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide has a molecular weight of 320.85 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-3-methyl-N-pyridin-3-ylbutanamide is sourced from PubChem (CID 2814928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).