N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide

C28H38N4O7S2 — CID 57306243

IUPACN'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1cc2c(c(COCc3c(O)c(S(=O)(=O)N=CN(C)C)cc4c3CCCC4)c1O)CCCC2
InChIInChI=1S/C28H38N4O7S2/c1-31(2)17-29-40(35,36)25-13-19-9-5-7-11-21(19)23(27(25)33)15-39-16-24-22-12-8-6-10-20(22)14-26(28(24)34)41(37,38)30-18-32(3)4/h13-14,17-18,33-34H,5-12,15-16H2,1-4H3
InChIKeyQUFVFNJHGXIQTK-UHFFFAOYSA-N
MW606.77 g/mol
LogP3.13
Rot. Bonds10

About N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide

N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide (PubChem CID 57306243) has the molecular formula C28H38N4O7S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide
PubChem CID57306243
Molecular FormulaC28H38N4O7S2
Molecular Weight606.77 g/mol
Exact Mass606.22
IUPAC NameN'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1cc2c(c(COCc3c(O)c(S(=O)(=O)N=CN(C)C)cc4c3CCCC4)c1O)CCCC2
InChIInChI=1S/C28H38N4O7S2/c1-31(2)17-29-40(35,36)25-13-19-9-5-7-11-21(19)23(27(25)33)15-39-16-24-22-12-8-6-10-20(22)14-26(28(24)34)41(37,38)30-18-32(3)4/h13-14,17-18,33-34H,5-12,15-16H2,1-4H3
InChIKeyQUFVFNJHGXIQTK-UHFFFAOYSA-N
XLogP3.13
TPSA149.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.77
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide (CID 57306243) is N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide is CN(C)C=NS(=O)(=O)c1cc2c(c(COCc3c(O)c(S(=O)(=O)N=CN(C)C)cc4c3CCCC4)c1O)CCCC2.
What is the InChIKey of N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide?
The InChIKey is QUFVFNJHGXIQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O7S2/c1-31(2)17-29-40(35,36)25-13-19-9-5-7-11-21(19)23(27(25)33)15-39-16-24-22-12-8-6-10-20(22)14-26(28(24)34)41(37,38)30-18-32(3)4/h13-14,17-18,33-34H,5-12,15-16H2,1-4H3.
What are the key properties of N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide?
N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide has a molecular weight of 606.77 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-[[3-(dimethylaminomethylideneamino)sulfonyl-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methoxymethyl]-3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl]sulfonyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 57306243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).