3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine

C15H15ClN2O2S — CID 170878239

IUPAC3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
SMILESNCCCc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O2S/c16-12-4-6-13(7-5-12)21-15-8-3-11(2-1-9-17)10-14(15)18(19)20/h3-8,10H,1-2,9,17H2
InChIKeyHOVWUNGLFAVBLQ-UHFFFAOYSA-N
MW322.82 g/mol
LogP4.29
Rot. Bonds6

About 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine

3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine (PubChem CID 170878239) has the molecular formula C15H15ClN2O2S and a molecular weight of 322.82 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
PubChem CID170878239
Molecular FormulaC15H15ClN2O2S
Molecular Weight322.82 g/mol
Exact Mass322.05
IUPAC Name3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
SMILESNCCCc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O2S/c16-12-4-6-13(7-5-12)21-15-8-3-11(2-1-9-17)10-14(15)18(19)20/h3-8,10H,1-2,9,17H2
InChIKeyHOVWUNGLFAVBLQ-UHFFFAOYSA-N
XLogP4.29
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
CID 170868573
3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine
CID 170878814
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
4-(3-aminopropyl)-N,N-dimethyl-2-nitroaniline
CID 170867494
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
4-(4-chlorophenyl)sulfanyl-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-nitrobenzamide
CID 134039139
1-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-N-methoxymethanimine
CID 2766462
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine (CID 170878239) is 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine is NCCCc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine?
The InChIKey is HOVWUNGLFAVBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2S/c16-12-4-6-13(7-5-12)21-15-8-3-11(2-1-9-17)10-14(15)18(19)20/h3-8,10H,1-2,9,17H2.
What are the key properties of 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine?
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine has a molecular weight of 322.82 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine is sourced from PubChem (CID 170878239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).