2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid

C17H18ClNO2S — CID 71156608

IUPAC2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO2S/c18-14-8-6-13(7-9-14)12-19-10-3-11-22-16-5-2-1-4-15(16)17(20)21/h1-2,4-9,19H,3,10-12H2,(H,20,21)
InChIKeyALADXHPOSIXTNA-UHFFFAOYSA-N
MW335.86 g/mol
LogP4.31
Rot. Bonds8

About 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid

2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid (PubChem CID 71156608) has the molecular formula C17H18ClNO2S and a molecular weight of 335.86 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid
PubChem CID71156608
Molecular FormulaC17H18ClNO2S
Molecular Weight335.86 g/mol
Exact Mass335.07
IUPAC Name2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCNCc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO2S/c18-14-8-6-13(7-9-14)12-19-10-3-11-22-16-5-2-1-4-15(16)17(20)21/h1-2,4-9,19H,3,10-12H2,(H,20,21)
InChIKeyALADXHPOSIXTNA-UHFFFAOYSA-N
XLogP4.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid
CID 71156725
4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid
CID 122031573
N,N'-bis[(4-chlorophenyl)methyl]butane-1,4-diamine
CID 131985015
N-benzyl-3-[(4-chlorophenyl)methylamino]propanamide
CID 109018753
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
4-[(4-chlorophenyl)methylamino]butanamide
CID 60865007
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
N-[(4-chlorophenyl)methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 17123296
1,4-dichlorobenzene;phthalic acid
CID 146444395
3-[(4-chlorophenyl)methylamino]propan-1-ol;hydrochloride
CID 47000639
N-[(4-chlorophenyl)methyl]-2,3,3-triphenylpropanamide
CID 19165627
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid (CID 71156608) is 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCCNCc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid?
The InChIKey is ALADXHPOSIXTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S/c18-14-8-6-13(7-9-14)12-19-10-3-11-22-16-5-2-1-4-15(16)17(20)21/h1-2,4-9,19H,3,10-12H2,(H,20,21).
What are the key properties of 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid?
2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid has a molecular weight of 335.86 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid is sourced from PubChem (CID 71156608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).