N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

C20H22Cl3N5O2S — CID 66529610

About N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 66529610) has the molecular formula C20H22Cl3N5O2S and a molecular weight of 502.86 g/mol. Its IUPAC name is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
• PubChem CID: 66529610
• Molecular Formula: C20H22Cl3N5O2S
• Molecular Weight: 502.86 g/mol
• Exact Mass: 501.06
• IUPAC Name: N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine
• SMILES: COc1cc(CNCCCSc2nnnn2C)c(Cl)cc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C20H22Cl3N5O2S/c1-28-20(25-26-27-28)31-7-3-6-24-11-14-8-18(29-2)19(10-17(14)23)30-12-13-4-5-15(21)9-16(13)22/h4-5,8-10,24H,3,6-7,11-12H2,1-2H3
• InChIKey: KFSNDOWJYPEOKY-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.86
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?

The IUPAC name of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine (CID 66529610) is N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine.

What is the SMILES notation for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?

The canonical SMILES for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is COc1cc(CNCCCSc2nnnn2C)c(Cl)cc1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?

The InChIKey is KFSNDOWJYPEOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl3N5O2S/c1-28-20(25-26-27-28)31-7-3-6-24-11-14-8-18(29-2)19(10-17(14)23)30-12-13-4-5-15(21)9-16(13)22/h4-5,8-10,24H,3,6-7,11-12H2,1-2H3.

What are the key properties of N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine?

N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 502.86 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-(1-methyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 66529610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).