2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide

C12H14N2O5S3 — CID 4316

IUPAC2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
InChIKeyLRRAIRJIZOLGPR-UHFFFAOYSA-N
MW362.45 g/mol
LogP0.88
Rot. Bonds6

About 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide

2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide (PubChem CID 4316) has the molecular formula C12H14N2O5S3 and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide.

Molecular Properties

Compound Name2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide
PubChem CID4316
Molecular FormulaC12H14N2O5S3
Molecular Weight362.45 g/mol
Exact Mass362.01
IUPAC Name2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide
SMILESCOc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)
InChIKeyLRRAIRJIZOLGPR-UHFFFAOYSA-N
XLogP0.88
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide?
The IUPAC name of 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide (CID 4316) is 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide.
What is the SMILES notation for 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide?
The canonical SMILES for 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide is COc1ccc(CNS(=O)(=O)c2ccc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide?
The InChIKey is LRRAIRJIZOLGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S3/c1-19-10-4-2-9(3-5-10)8-14-22(17,18)12-7-6-11(20-12)21(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16).
What are the key properties of 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide?
2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide has a molecular weight of 362.45 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methoxyphenyl)methyl]thiophene-2,5-disulfonamide is sourced from PubChem (CID 4316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).