[4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid

C25H33Cl2N3O5S — CID 70439982

IUPAC[4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid
SMILESCOc1ccc(C(C#N)(CCC(NS(=O)(=O)O)N(C)CCc2ccc(Cl)c(Cl)c2)C(C)C)cc1OC
InChIInChI=1S/C25H33Cl2N3O5S/c1-17(2)25(16-28,19-7-9-22(34-4)23(15-19)35-5)12-10-24(29-36(31,32)33)30(3)13-11-18-6-8-20(26)21(27)14-18/h6-9,14-15,17,24,29H,10-13H2,1-5H3,(H,31,32,33)
InChIKeyJPWQJHMLWHTAJA-UHFFFAOYSA-N
MW558.53 g/mol
LogP5.10
Rot. Bonds13

About [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid

[4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid (PubChem CID 70439982) has the molecular formula C25H33Cl2N3O5S and a molecular weight of 558.53 g/mol. Its IUPAC name is [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid.

Molecular Properties

Compound Name[4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid
PubChem CID70439982
Molecular FormulaC25H33Cl2N3O5S
Molecular Weight558.53 g/mol
Exact Mass557.15
IUPAC Name[4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid
SMILESCOc1ccc(C(C#N)(CCC(NS(=O)(=O)O)N(C)CCc2ccc(Cl)c(Cl)c2)C(C)C)cc1OC
InChIInChI=1S/C25H33Cl2N3O5S/c1-17(2)25(16-28,19-7-9-22(34-4)23(15-19)35-5)12-10-24(29-36(31,32)33)30(3)13-11-18-6-8-20(26)21(27)14-18/h6-9,14-15,17,24,29H,10-13H2,1-5H3,(H,31,32,33)
InChIKeyJPWQJHMLWHTAJA-UHFFFAOYSA-N
XLogP5.10
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485
[4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid
CID 22158493
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
methyl 3-[2-[[(4R)-4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate
CID 169490848
2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;2-(4-ethoxy-3-methoxyphenyl)-N,N-dimethylethanamine
CID 170701382
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
CID 89223241

Frequently Asked Questions

What is the IUPAC name of [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid?
The IUPAC name of [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid (CID 70439982) is [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid.
What is the SMILES notation for [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid?
The canonical SMILES for [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid is COc1ccc(C(C#N)(CCC(NS(=O)(=O)O)N(C)CCc2ccc(Cl)c(Cl)c2)C(C)C)cc1OC.
What is the InChIKey of [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid?
The InChIKey is JPWQJHMLWHTAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33Cl2N3O5S/c1-17(2)25(16-28,19-7-9-22(34-4)23(15-19)35-5)12-10-24(29-36(31,32)33)30(3)13-11-18-6-8-20(26)21(27)14-18/h6-9,14-15,17,24,29H,10-13H2,1-5H3,(H,31,32,33).
What are the key properties of [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid?
[4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid has a molecular weight of 558.53 g/mol, XLogP of 5.10, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid is sourced from PubChem (CID 70439982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).