N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide

C16H20N4O4S2 — CID 113043046

IUPACN-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N(C)C3CCS(=O)(=O)C3)nn2)c1
InChIInChI=1S/C16H20N4O4S2/c1-12-4-3-5-14(10-12)26(23,24)19-15-6-7-16(18-17-15)20(2)13-8-9-25(21,22)11-13/h3-7,10,13H,8-9,11H2,1-2H3,(H,17,19)
InChIKeyOPBKASYWDCTBNA-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.21
Rot. Bonds5

About N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide

N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide (PubChem CID 113043046) has the molecular formula C16H20N4O4S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide
PubChem CID113043046
Molecular FormulaC16H20N4O4S2
Molecular Weight396.49 g/mol
Exact Mass396.09
IUPAC NameN-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(N(C)C3CCS(=O)(=O)C3)nn2)c1
InChIInChI=1S/C16H20N4O4S2/c1-12-4-3-5-14(10-12)26(23,24)19-15-6-7-16(18-17-15)20(2)13-8-9-25(21,22)11-13/h3-7,10,13H,8-9,11H2,1-2H3,(H,17,19)
InChIKeyOPBKASYWDCTBNA-UHFFFAOYSA-N
XLogP1.21
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]methanesulfonamide
CID 113043038
3-methyl-N-[6-(propan-2-ylamino)pyridazin-3-yl]benzenesulfonamide
CID 113038018
1-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-propan-2-ylurea
CID 113043036
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-methylbenzenesulfonamide
CID 113013723
N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide
CID 113028750
6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxylic acid
CID 54919450
N-tert-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122927
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-methylphenyl)pyridazine-3-carboxamide
CID 109122939
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-2-methoxybenzamide
CID 113043003
3-methyl-N-[6-(4-methylanilino)pyridazin-3-yl]benzenesulfonamide
CID 113045894
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]pyridine-3-carboxamide
CID 113043019
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3,4-difluorobenzamide
CID 113043023

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide (CID 113043046) is N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(N(C)C3CCS(=O)(=O)C3)nn2)c1.
What is the InChIKey of N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide?
The InChIKey is OPBKASYWDCTBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S2/c1-12-4-3-5-14(10-12)26(23,24)19-15-6-7-16(18-17-15)20(2)13-8-9-25(21,22)11-13/h3-7,10,13H,8-9,11H2,1-2H3,(H,17,19).
What are the key properties of N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide?
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide has a molecular weight of 396.49 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 113043046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).