5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline

C20H25Cl2N3S — CID 25172586

IUPAC5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
SMILESCN1CCN(CCCNc2cc(Cl)ccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25Cl2N3S/c1-24-11-13-25(14-12-24)10-2-9-23-19-15-17(22)5-8-20(19)26-18-6-3-16(21)4-7-18/h3-8,15,23H,2,9-14H2,1H3
InChIKeyLHCILDQFBZMULI-UHFFFAOYSA-N
MW410.41 g/mol
LogP5.19
Rot. Bonds7

About 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline

5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline (PubChem CID 25172586) has the molecular formula C20H25Cl2N3S and a molecular weight of 410.41 g/mol. Its IUPAC name is 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline.

Molecular Properties

Compound Name5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
PubChem CID25172586
Molecular FormulaC20H25Cl2N3S
Molecular Weight410.41 g/mol
Exact Mass409.11
IUPAC Name5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
SMILESCN1CCN(CCCNc2cc(Cl)ccc2Sc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25Cl2N3S/c1-24-11-13-25(14-12-24)10-2-9-23-19-15-17(22)5-8-20(19)26-18-6-3-16(21)4-7-18/h3-8,15,23H,2,9-14H2,1H3
InChIKeyLHCILDQFBZMULI-UHFFFAOYSA-N
XLogP5.19
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)propyl]-2-[2-[3-(4-methylpiperazin-1-yl)propylamino]phenyl]sulfanylaniline
CID 10601342
2-[4-[3-(5-chloro-2-phenylsulfanylanilino)propyl]piperazin-1-yl]ethyl 2,6-diaminohexanoate
CID 10324818
4-chloro-2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 82889283
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 29132971
N-[(5-chloro-2-phenylsulfanylphenyl)methyl]-3-[4-[3-[(5-chloro-2-phenylsulfanylphenyl)methylamino]propyl]piperazin-1-yl]propan-1-amine
CID 171353186
1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
CID 2299558
4-chloro-2-iodo-N-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 107634893
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
CID 99952119
N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115761559
2-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]pyridin-3-amine
CID 11219398
N-[(3-chlorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 28656848
4-chloro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 61494408

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline?
The IUPAC name of 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline (CID 25172586) is 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline.
What is the SMILES notation for 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline?
The canonical SMILES for 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline is CN1CCN(CCCNc2cc(Cl)ccc2Sc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline?
The InChIKey is LHCILDQFBZMULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N3S/c1-24-11-13-25(14-12-24)10-2-9-23-19-15-17(22)5-8-20(19)26-18-6-3-16(21)4-7-18/h3-8,15,23H,2,9-14H2,1H3.
What are the key properties of 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline?
5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline has a molecular weight of 410.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-chlorophenyl)sulfanyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline is sourced from PubChem (CID 25172586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).