1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

C26H25N5O5S2 — CID 86578963

IUPAC1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)cc1C
InChIInChI=1S/C26H25N5O5S2/c1-16-9-14-20(15-17(16)2)31-24-21-7-5-6-8-22(21)38(35,36)30(3)25(24)23(28-31)26(32)27-18-10-12-19(13-11-18)29-37(4,33)34/h5-15,29H,1-4H3,(H,27,32)
InChIKeyVUPWQAFJENTYDN-UHFFFAOYSA-N
MW551.65 g/mol
LogP3.92
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (PubChem CID 86578963) has the molecular formula C26H25N5O5S2 and a molecular weight of 551.65 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
PubChem CID86578963
Molecular FormulaC26H25N5O5S2
Molecular Weight551.65 g/mol
Exact Mass551.13
IUPAC Name1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)cc1C
InChIInChI=1S/C26H25N5O5S2/c1-16-9-14-20(15-17(16)2)31-24-21-7-5-6-8-22(21)38(35,36)30(3)25(24)23(28-31)26(32)27-18-10-12-19(13-11-18)29-37(4,33)34/h5-15,29H,1-4H3,(H,27,32)
InChIKeyVUPWQAFJENTYDN-UHFFFAOYSA-N
XLogP3.92
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (CID 86578963) is 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is Cc1ccc(-n2nc(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3c2-c2ccccc2S(=O)(=O)N3C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The InChIKey is VUPWQAFJENTYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S2/c1-16-9-14-20(15-17(16)2)31-24-21-7-5-6-8-22(21)38(35,36)30(3)25(24)23(28-31)26(32)27-18-10-12-19(13-11-18)29-37(4,33)34/h5-15,29H,1-4H3,(H,27,32).
What are the key properties of 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is sourced from PubChem (CID 86578963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).