N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide

C27H27N3O6S3 — CID 11410672

IUPACN-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)c4cccs4)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C27H27N3O6S3/c1-3-13-27(14-4-2)19-9-6-5-8-18(19)24(31)23(25(27)32)26-28-20-12-11-17(16-21(20)38(33,34)30-26)29-39(35,36)22-10-7-15-37-22/h5-12,15-16,23,29H,3-4,13-14H2,1-2H3,(H,28,30)
InChIKeyNUUBMGWGBUTVQO-UHFFFAOYSA-N
MW585.73 g/mol
LogP4.98
Rot. Bonds8

About N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide

N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide (PubChem CID 11410672) has the molecular formula C27H27N3O6S3 and a molecular weight of 585.73 g/mol. Its IUPAC name is N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide
PubChem CID11410672
Molecular FormulaC27H27N3O6S3
Molecular Weight585.73 g/mol
Exact Mass585.11
IUPAC NameN-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)c4cccs4)ccc3N2)C(=O)c2ccccc21
InChIInChI=1S/C27H27N3O6S3/c1-3-13-27(14-4-2)19-9-6-5-8-18(19)24(31)23(25(27)32)26-28-20-12-11-17(16-21(20)38(33,34)30-26)29-39(35,36)22-10-7-15-37-22/h5-12,15-16,23,29H,3-4,13-14H2,1-2H3,(H,28,30)
InChIKeyNUUBMGWGBUTVQO-UHFFFAOYSA-N
XLogP4.98
TPSA138.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide (CID 11410672) is N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide is CCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(NS(=O)(=O)c4cccs4)ccc3N2)C(=O)c2ccccc21.
What is the InChIKey of N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide?
The InChIKey is NUUBMGWGBUTVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6S3/c1-3-13-27(14-4-2)19-9-6-5-8-18(19)24(31)23(25(27)32)26-28-20-12-11-17(16-21(20)38(33,34)30-26)29-39(35,36)22-10-7-15-37-22/h5-12,15-16,23,29H,3-4,13-14H2,1-2H3,(H,28,30).
What are the key properties of N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide?
N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide has a molecular weight of 585.73 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 11410672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).