N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide

C20H23ClN2O2S — CID 33026059

IUPACN-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CCSc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-14(2)13-20(25)23-16-9-7-15(8-10-16)22-19(24)11-12-26-18-6-4-3-5-17(18)21/h3-10,14H,11-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyNOFALXCOESSVHI-UHFFFAOYSA-N
MW390.94 g/mol
LogP5.45
Rot. Bonds8

About N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide

N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide (PubChem CID 33026059) has the molecular formula C20H23ClN2O2S and a molecular weight of 390.94 g/mol. Its IUPAC name is N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide
PubChem CID33026059
Molecular FormulaC20H23ClN2O2S
Molecular Weight390.94 g/mol
Exact Mass390.12
IUPAC NameN-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(NC(=O)CCSc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN2O2S/c1-14(2)13-20(25)23-16-9-7-15(8-10-16)22-19(24)11-12-26-18-6-4-3-5-17(18)21/h3-10,14H,11-13H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyNOFALXCOESSVHI-UHFFFAOYSA-N
XLogP5.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.94
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-acetylphenyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 26665399
N-(4-aminophenyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 28534611
4-[3-(2-chlorophenyl)sulfanylpropanoylamino]-N-methylbenzamide
CID 26679666
N-[3-(carbamoylamino)phenyl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 36823003
N-[(2S)-butan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 94336047
3-(2-chlorophenyl)sulfanyl-N-[3-(hydroxymethyl)phenyl]propanamide
CID 51891452
methyl 3-[3-(2-chlorophenyl)sulfanylpropanoylamino]benzoate
CID 26240686
N'-[3-(2-chlorophenyl)sulfanylpropanoyl]-2-methylpropanehydrazide
CID 78786049
3-(2-chlorophenyl)sulfanyl-N-methoxypropanamide
CID 60700895
3-[3-(2-chlorophenyl)sulfanylpropanoylamino]-N,N-dimethylbenzamide
CID 29331343
N-[(2S)-1-aminopropan-2-yl]-3-(2-chlorophenyl)sulfanylpropanamide;hydrochloride
CID 120505086
2-[3-(2-chlorophenyl)sulfanylpropanoylamino]-4-methylpentanoic acid
CID 43238535

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide (CID 33026059) is N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(NC(=O)CCSc2ccccc2Cl)cc1.
What is the InChIKey of N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide?
The InChIKey is NOFALXCOESSVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2S/c1-14(2)13-20(25)23-16-9-7-15(8-10-16)22-19(24)11-12-26-18-6-4-3-5-17(18)21/h3-10,14H,11-13H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide?
N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide has a molecular weight of 390.94 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 33026059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).