4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide

C13H17N3O5S3 — CID 91648877

IUPAC4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C13H17N3O5S3/c1-16(8-9-21-2)24(19,20)12-5-3-11(4-6-12)23(17,18)15-13-14-7-10-22-13/h3-7,10H,8-9H2,1-2H3,(H,14,15)
InChIKeyOOVYIJOPXJMHSK-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.21
Rot. Bonds8

About 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide

4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide (PubChem CID 91648877) has the molecular formula C13H17N3O5S3 and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide
PubChem CID91648877
Molecular FormulaC13H17N3O5S3
Molecular Weight391.50 g/mol
Exact Mass391.03
IUPAC Name4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIInChI=1S/C13H17N3O5S3/c1-16(8-9-21-2)24(19,20)12-5-3-11(4-6-12)23(17,18)15-13-14-7-10-22-13/h3-7,10H,8-9H2,1-2H3,(H,14,15)
InChIKeyOOVYIJOPXJMHSK-UHFFFAOYSA-N
XLogP1.21
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672
4-(methanesulfonamido)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 653937
4-(2-methylbutan-2-yl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 166217835
2-[2-methoxyethyl-(4-methoxyphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)acetamide
CID 4219105
4-(2-chloroethyl)-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28719509
4-benzylsulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87471470
3-amino-4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 28509857
4-[2-(propan-2-ylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031784
4-[1-(ethylamino)ethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43506679
[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]azanium tetrafluoroborate
CID 139204733
3-amino-4-ethyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 43256868
2-[[4-(1,3-thiazol-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 146122970

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide?
The IUPAC name of 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide (CID 91648877) is 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide is COCCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2nccs2)cc1.
What is the InChIKey of 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide?
The InChIKey is OOVYIJOPXJMHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S3/c1-16(8-9-21-2)24(19,20)12-5-3-11(4-6-12)23(17,18)15-13-14-7-10-22-13/h3-7,10H,8-9H2,1-2H3,(H,14,15).
What are the key properties of 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide?
4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide has a molecular weight of 391.50 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methoxyethyl)-4-N-methyl-1-N-(1,3-thiazol-2-yl)benzene-1,4-disulfonamide is sourced from PubChem (CID 91648877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).