N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide

C17H21N3O4S2 — CID 113028750

IUPACN-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N(C)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C17H21N3O4S2/c1-13-5-3-4-6-16(13)26(23,24)19-17-8-7-14(11-18-17)20(2)15-9-10-25(21,22)12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,18,19)
InChIKeyRPMGSOHFRLDVEN-UHFFFAOYSA-N
MW395.51 g/mol
LogP1.81
Rot. Bonds5

About N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide

N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide (PubChem CID 113028750) has the molecular formula C17H21N3O4S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide
PubChem CID113028750
Molecular FormulaC17H21N3O4S2
Molecular Weight395.51 g/mol
Exact Mass395.10
IUPAC NameN-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide
SMILESCc1ccccc1S(=O)(=O)Nc1ccc(N(C)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C17H21N3O4S2/c1-13-5-3-4-6-16(13)26(23,24)19-17-8-7-14(11-18-17)20(2)15-9-10-25(21,22)12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,18,19)
InChIKeyRPMGSOHFRLDVEN-UHFFFAOYSA-N
XLogP1.81
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]-3-methylbenzenesulfonamide
CID 113043046
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-ethyl-6-methylphenyl)pyridine-2-carboxamide
CID 109193306
N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113028710
2-methyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzenesulfonamide
CID 113025926
5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
CID 115488276
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-fluorophenyl)pyridine-2-carboxamide
CID 109193310
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazin-3-yl]methanesulfonamide
CID 113043038
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-2-methylbenzamide
CID 113013675
N-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-3-pyridinyl]-4-methylbenzenesulfonamide
CID 113013723
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)pyridine-2-carboxamide
CID 109193321
N-(3-acetylphenyl)-5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carboxamide
CID 109193326

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide?
The IUPAC name of N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide (CID 113028750) is N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide?
The canonical SMILES for N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide is Cc1ccccc1S(=O)(=O)Nc1ccc(N(C)C2CCS(=O)(=O)C2)cn1.
What is the InChIKey of N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide?
The InChIKey is RPMGSOHFRLDVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4S2/c1-13-5-3-4-6-16(13)26(23,24)19-17-8-7-14(11-18-17)20(2)15-9-10-25(21,22)12-15/h3-8,11,15H,9-10,12H2,1-2H3,(H,18,19).
What are the key properties of N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide?
N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide has a molecular weight of 395.51 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 113028750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).