4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide

C26H21N3O4S4 — CID 18537159

IUPAC4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(N(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c(SC)s1
InChIInChI=1S/C26H21N3O4S4/c1-34-26-23(16-24(35-26)25(27)28)29(36(30,31)21-12-10-17-6-2-4-8-19(17)14-21)37(32,33)22-13-11-18-7-3-5-9-20(18)15-22/h2-16H,1H3,(H3,27,28)
InChIKeyHSMCANUCHIESPE-UHFFFAOYSA-N
MW567.74 g/mol
LogP5.64
Rot. Bonds7

About 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide

4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537159) has the molecular formula C26H21N3O4S4 and a molecular weight of 567.74 g/mol. Its IUPAC name is 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537159
Molecular FormulaC26H21N3O4S4
Molecular Weight567.74 g/mol
Exact Mass567.04
IUPAC Name4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(N(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c(SC)s1
InChIInChI=1S/C26H21N3O4S4/c1-34-26-23(16-24(35-26)25(27)28)29(36(30,31)21-12-10-17-6-2-4-8-19(17)14-21)37(32,33)22-13-11-18-7-3-5-9-20(18)15-22/h2-16H,1H3,(H3,27,28)
InChIKeyHSMCANUCHIESPE-UHFFFAOYSA-N
XLogP5.64
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 55.64
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 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537159) is 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(N(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c(SC)s1.
What is the InChIKey of 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is HSMCANUCHIESPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S4/c1-34-26-23(16-24(35-26)25(27)28)29(36(30,31)21-12-10-17-6-2-4-8-19(17)14-21)37(32,33)22-13-11-18-7-3-5-9-20(18)15-22/h2-16H,1H3,(H3,27,28).
What are the key properties of 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide?
4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 567.74 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).