N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine

C14H26BrN3O4S2 — CID 161480159

IUPACN'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine
SMILESCCN(CC)C(OC)OC.CN(C)C=NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C7H9BrN2O2S2.C7H17NO2/c1-10(2)5-9-14(11,12)7-4-3-6(8)13-7;1-5-8(6-2)7(9-3)10-4/h3-5H,1-2H3;7H,5-6H2,1-4H3
InChIKeyWEGDWLTYRLNCBI-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.69
Rot. Bonds8

About N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine

N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine (PubChem CID 161480159) has the molecular formula C14H26BrN3O4S2 and a molecular weight of 444.42 g/mol. Its IUPAC name is N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine.

Molecular Properties

Compound NameN'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine
PubChem CID161480159
Molecular FormulaC14H26BrN3O4S2
Molecular Weight444.42 g/mol
Exact Mass443.05
IUPAC NameN'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine
SMILESCCN(CC)C(OC)OC.CN(C)C=NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C7H9BrN2O2S2.C7H17NO2/c1-10(2)5-9-14(11,12)7-4-3-6(8)13-7;1-5-8(6-2)7(9-3)10-4/h3-5H,1-2H3;7H,5-6H2,1-4H3
InChIKeyWEGDWLTYRLNCBI-UHFFFAOYSA-N
XLogP2.69
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide
CID 15599372
N,N-dimethyl-N'-[5-(2-phenylethyl)thiophen-2-yl]sulfonylmethanimidamide
CID 87894923
N'-[5-[4,5-bis(3-chloropropoxy)-2-methylphenyl]thiophen-2-yl]sulfonyl-N,N-dimethylmethanimidamide
CID 68659270
N'-(2-bromo-6-ethoxyphenyl)sulfonyl-N,N-dimethylmethanimidamide
CID 155244783
5-bromo-N-(cyclopentylmethyl)-N-methylthiophene-2-sulfonamide
CID 62067638
5-bromo-N-ethyl-N-(2-hydroxyethyl)thiophene-2-sulfonamide
CID 39456166
5-bromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112551413
5-bromo-N-ethyl-N-(3-hydroxypropyl)thiophene-2-sulfonamide
CID 115755446
3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 54987817
5-bromo-N-(3,4-dimethyl-1,2-oxazol-5-yl)-N-(1-methoxyethoxymethyl)thiophene-2-sulfonamide
CID 23445447
5-bromo-N-[(2R)-butan-2-yl]thiophene-2-sulfonamide
CID 848230
5-bromo-N-[(2-ethoxyphenyl)methyl]-N-methylthiophene-2-sulfonamide
CID 61059090

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine?
The IUPAC name of N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine (CID 161480159) is N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine.
What is the SMILES notation for N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine?
The canonical SMILES for N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine is CCN(CC)C(OC)OC.CN(C)C=NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine?
The InChIKey is WEGDWLTYRLNCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2S2.C7H17NO2/c1-10(2)5-9-14(11,12)7-4-3-6(8)13-7;1-5-8(6-2)7(9-3)10-4/h3-5H,1-2H3;7H,5-6H2,1-4H3.
What are the key properties of N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine?
N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine has a molecular weight of 444.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromothiophen-2-yl)sulfonyl-N,N-dimethylmethanimidamide;N-(dimethoxymethyl)-N-ethylethanamine is sourced from PubChem (CID 161480159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).