N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide

C16H17ClN2OS — CID 103288410

IUPACN-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide
SMILESNc1cccc(NC(=O)CCSCc2ccccc2Cl)c1
InChIInChI=1S/C16H17ClN2OS/c17-15-7-2-1-4-12(15)11-21-9-8-16(20)19-14-6-3-5-13(18)10-14/h1-7,10H,8-9,11,18H2,(H,19,20)
InChIKeyVBFSREMSMUSQAI-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.18
Rot. Bonds6

About N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide

N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide (PubChem CID 103288410) has the molecular formula C16H17ClN2OS and a molecular weight of 320.84 g/mol. Its IUPAC name is N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide
PubChem CID103288410
Molecular FormulaC16H17ClN2OS
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC NameN-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide
SMILESNc1cccc(NC(=O)CCSCc2ccccc2Cl)c1
InChIInChI=1S/C16H17ClN2OS/c17-15-7-2-1-4-12(15)11-21-9-8-16(20)19-14-6-3-5-13(18)10-14/h1-7,10H,8-9,11,18H2,(H,19,20)
InChIKeyVBFSREMSMUSQAI-UHFFFAOYSA-N
XLogP4.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminophenyl)-3-(2-chlorophenoxy)propanamide
CID 16787023
4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
CID 114231287
N-(4-amino-2-chlorophenyl)-2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 103288420
N-(3-aminophenyl)-2-(2-hydroxyphenyl)acetamide
CID 80744377
N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide
CID 30053679
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-cyanophenyl)acetamide
CID 9269727
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-methoxyphenyl)acetamide
CID 879766
hydrazinyl 3-[(2-chlorophenyl)methylsulfanyl]propanoate
CID 103290681
N-(3-bromophenyl)-3-(2-chlorophenyl)propanamide
CID 17252222
3-(2-chlorophenyl)-N-(3-methylsulfanylphenyl)propanamide
CID 30940805
N-[3-(carbamoylamino)phenyl]-3-(2-chlorophenyl)sulfanylpropanamide
CID 36823003
3-(3-benzylsulfanylpropanoylamino)benzoic acid
CID 21233262

Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide?
The IUPAC name of N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide (CID 103288410) is N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide?
The canonical SMILES for N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide is Nc1cccc(NC(=O)CCSCc2ccccc2Cl)c1.
What is the InChIKey of N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide?
The InChIKey is VBFSREMSMUSQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-15-7-2-1-4-12(15)11-21-9-8-16(20)19-14-6-3-5-13(18)10-14/h1-7,10H,8-9,11,18H2,(H,19,20).
What are the key properties of N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide?
N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide has a molecular weight of 320.84 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)-3-[(2-chlorophenyl)methylsulfanyl]propanamide is sourced from PubChem (CID 103288410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).