4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide

C42H35BrN6O6S7 — CID 159120338

IUPAC4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(N(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c(SC)s1.[H]/N=C(\N)c1cc(NS(=O)(=O)c2ccc3cc(Br)ccc3c2)c(SC)s1
InChIInChI=1S/C26H21N3O4S4.C16H14BrN3O2S3/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;1-23-16-13(8-14(24-16)15(18)19)20-25(21,22)12-5-3-9-6-11(17)4-2-10(9)7-12/h2-16H,1H3,(H3,27,28);2-8,20H,1H3,(H3,18,19)
InChIKeyKFPRJAQJADSJFR-UHFFFAOYSA-N
MW1024.15 g/mol
LogP10.12
Rot. Bonds12

About 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide

4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 159120338) has the molecular formula C42H35BrN6O6S7 and a molecular weight of 1024.15 g/mol. Its IUPAC name is 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID159120338
Molecular FormulaC42H35BrN6O6S7
Molecular Weight1024.15 g/mol
Exact Mass1021.98
IUPAC Name4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(N(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c(SC)s1.[H]/N=C(\N)c1cc(NS(=O)(=O)c2ccc3cc(Br)ccc3c2)c(SC)s1
InChIInChI=1S/C26H21N3O4S4.C16H14BrN3O2S3/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;1-23-16-13(8-14(24-16)15(18)19)20-25(21,22)12-5-3-9-6-11(17)4-2-10(9)7-12/h2-16H,1H3,(H3,27,28);2-8,20H,1H3,(H3,18,19)
InChIKeyKFPRJAQJADSJFR-UHFFFAOYSA-N
XLogP10.12
TPSA217.43 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.15
LogP ≤ 510.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide (CID 159120338) is 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(N(S(=O)(=O)c2ccc3ccccc3c2)S(=O)(=O)c2ccc3ccccc3c2)c(SC)s1.[H]/N=C(\N)c1cc(NS(=O)(=O)c2ccc3cc(Br)ccc3c2)c(SC)s1.
What is the InChIKey of 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is KFPRJAQJADSJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4S4.C16H14BrN3O2S3/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;1-23-16-13(8-14(24-16)15(18)19)20-25(21,22)12-5-3-9-6-11(17)4-2-10(9)7-12/h2-16H,1H3,(H3,27,28);2-8,20H,1H3,(H3,18,19).
What are the key properties of 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide?
4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 1024.15 g/mol, XLogP of 10.12, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(naphthalen-2-ylsulfonyl)amino]-5-methylsulfanylthiophene-2-carboximidamide;4-[(6-bromonaphthalen-2-yl)sulfonylamino]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 159120338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).