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

C25H35N3O5S — CID 22158493

IUPAC[4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid
SMILESCOc1cc(CCN(C)C(CCC(C#N)(c2ccccc2)C(C)C)NS(=O)(=O)O)cc(OC)c1
InChIInChI=1S/C25H35N3O5S/c1-19(2)25(18-26,21-9-7-6-8-10-21)13-11-24(27-34(29,30)31)28(3)14-12-20-15-22(32-4)17-23(16-20)33-5/h6-10,15-17,19,24,27H,11-14H2,1-5H3,(H,29,30,31)
InChIKeyVFUBIYHOZYSWDP-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.79
Rot. Bonds13

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

[4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid (PubChem CID 22158493) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is [4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid.

Molecular Properties

Compound Name[4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid
PubChem CID22158493
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name[4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid
SMILESCOc1cc(CCN(C)C(CCC(C#N)(c2ccccc2)C(C)C)NS(=O)(=O)O)cc(OC)c1
InChIInChI=1S/C25H35N3O5S/c1-19(2)25(18-26,21-9-7-6-8-10-21)13-11-24(27-34(29,30)31)28(3)14-12-20-15-22(32-4)17-23(16-20)33-5/h6-10,15-17,19,24,27H,11-14H2,1-5H3,(H,29,30,31)
InChIKeyVFUBIYHOZYSWDP-UHFFFAOYSA-N
XLogP3.79
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.79
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

5-[3-(3,5-dimethoxyphenyl)propylamino]-2-phenyl-2-propan-2-ylpentanenitrile;sulfamic acid
CID 67861543
[4-cyano-1-[2-(3,4-dichlorophenyl)ethyl-methylamino]-4-(3,4-dimethoxyphenyl)-5-methylhexyl]sulfamic acid
CID 70439982
(2S)-2-(3,5-dimethoxyphenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylpentanenitrile
CID 70371909
5-[2-(3,5-diethoxyphenyl)ethyl-methylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
CID 22158460
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
2-(3,5-dimethoxyphenyl)-5-[2-(3-fluoro-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 22158456
(2S)-5-[methyl(2-phenylethyl)amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile
CID 70372144
(2R,5R)-5,6-dihydroxy-2-phenyl-2-propan-2-ylhexanenitrile
CID 10800518
5-[3-(3-chlorophenyl)propylamino]-2-(3,5-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 67861643
(2S)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70372205
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-[4-(1-ethoxyethenyl)phenyl]-2-propan-2-ylpentanenitrile
CID 89223241
2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile
CID 21180965

Frequently Asked Questions

What is the IUPAC name of [4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid?
The IUPAC name of [4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid (CID 22158493) is [4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid.
What is the SMILES notation for [4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid?
The canonical SMILES for [4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid is COc1cc(CCN(C)C(CCC(C#N)(c2ccccc2)C(C)C)NS(=O)(=O)O)cc(OC)c1.
What is the InChIKey of [4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid?
The InChIKey is VFUBIYHOZYSWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-19(2)25(18-26,21-9-7-6-8-10-21)13-11-24(27-34(29,30)31)28(3)14-12-20-15-22(32-4)17-23(16-20)33-5/h6-10,15-17,19,24,27H,11-14H2,1-5H3,(H,29,30,31).
What are the key properties of [4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid?
[4-cyano-1-[2-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid has a molecular weight of 489.64 g/mol, XLogP of 3.79, 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-(3,5-dimethoxyphenyl)ethyl-methylamino]-5-methyl-4-phenylhexyl]sulfamic acid is sourced from PubChem (CID 22158493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).