4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide

C17H17ClFN3O3S — CID 109215038

IUPAC4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17ClFN3O3S/c1-22(13-5-7-26(24,25)10-13)17(23)16-9-12(4-6-20-16)21-11-2-3-15(19)14(18)8-11/h2-4,6,8-9,13H,5,7,10H2,1H3,(H,20,21)
InChIKeyJTZQPERFTYCFBU-UHFFFAOYSA-N
MW397.86 g/mol
LogP2.88
Rot. Bonds4

About 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide

4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide (PubChem CID 109215038) has the molecular formula C17H17ClFN3O3S and a molecular weight of 397.86 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
PubChem CID109215038
Molecular FormulaC17H17ClFN3O3S
Molecular Weight397.86 g/mol
Exact Mass397.07
IUPAC Name4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17ClFN3O3S/c1-22(13-5-7-26(24,25)10-13)17(23)16-9-12(4-6-20-16)21-11-2-3-15(19)14(18)8-11/h2-4,6,8-9,13H,5,7,10H2,1H3,(H,20,21)
InChIKeyJTZQPERFTYCFBU-UHFFFAOYSA-N
XLogP2.88
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopentylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109204215
N-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethylamino)-N-methylpyridine-2-carboxamide
CID 109205878
4-(3-chloro-4-fluoroanilino)-N-methyl-N-phenylpyridine-2-carboxamide
CID 109219361
2-(4-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-4-carboxamide
CID 109173429
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(3-phenylpropylamino)pyridine-2-carboxamide
CID 109214999
2-N-(3-chloro-4-fluorophenyl)-4-N-(1,1-dioxothiolan-3-yl)-4-N-ethylpyrimidine-2,4-diamine
CID 112897612
2-N-(1,1-dioxothiolan-3-yl)-2-N-methyl-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078058
4-N-tert-butyl-2-N-(1,1-dioxothiolan-3-yl)-2-N-methylpyridine-2,4-dicarboxamide
CID 109088408
N-(1,1-dioxothiolan-3-yl)-5-(2-fluoroanilino)-N-methylpyridine-2-carboxamide
CID 109193246
5-[(4-chlorophenyl)methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109190084
6-(3-chloro-4-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 109159507
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109309366

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide (CID 109215038) is 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide is CN(C(=O)c1cc(Nc2ccc(F)c(Cl)c2)ccn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The InChIKey is JTZQPERFTYCFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S/c1-22(13-5-7-26(24,25)10-13)17(23)16-9-12(4-6-20-16)21-11-2-3-15(19)14(18)8-11/h2-4,6,8-9,13H,5,7,10H2,1H3,(H,20,21).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 109215038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).