4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide

C26H19Br2N3O4S4 — CID 18537004

IUPAC4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(N(S(=O)(=O)c2ccc3cc(Br)ccc3c2)S(=O)(=O)c2ccc3cc(Br)ccc3c2)c(SC)s1
InChIInChI=1S/C26H19Br2N3O4S4/c1-36-26-23(14-24(37-26)25(29)30)31(38(32,33)21-8-4-15-10-19(27)6-2-17(15)12-21)39(34,35)22-9-5-16-11-20(28)7-3-18(16)13-22/h2-14H,1H3,(H3,29,30)
InChIKeyBHHFVPPTSHNQJH-UHFFFAOYSA-N
MW725.53 g/mol
LogP7.17
Rot. Bonds7

About 4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide

4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537004) has the molecular formula C26H19Br2N3O4S4 and a molecular weight of 725.53 g/mol. Its IUPAC name is 4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537004
Molecular FormulaC26H19Br2N3O4S4
Molecular Weight725.53 g/mol
Exact Mass722.86
IUPAC Name4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(N(S(=O)(=O)c2ccc3cc(Br)ccc3c2)S(=O)(=O)c2ccc3cc(Br)ccc3c2)c(SC)s1
InChIInChI=1S/C26H19Br2N3O4S4/c1-36-26-23(14-24(37-26)25(29)30)31(38(32,33)21-8-4-15-10-19(27)6-2-17(15)12-21)39(34,35)22-9-5-16-11-20(28)7-3-18(16)13-22/h2-14H,1H3,(H3,29,30)
InChIKeyBHHFVPPTSHNQJH-UHFFFAOYSA-N
XLogP7.17
TPSA121.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.53
LogP ≤ 57.17
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[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide (CID 18537004) is 4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(N(S(=O)(=O)c2ccc3cc(Br)ccc3c2)S(=O)(=O)c2ccc3cc(Br)ccc3c2)c(SC)s1.
What is the InChIKey of 4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is BHHFVPPTSHNQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br2N3O4S4/c1-36-26-23(14-24(37-26)25(29)30)31(38(32,33)21-8-4-15-10-19(27)6-2-17(15)12-21)39(34,35)22-9-5-16-11-20(28)7-3-18(16)13-22/h2-14H,1H3,(H3,29,30).
What are the key properties of 4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide?
4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 725.53 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(6-bromonaphthalen-2-yl)sulfonyl]amino]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).