6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide

C20H22ClN3O3S — CID 11339145

IUPAC6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cnc(Nc2cccc(Cl)c2)cc1C1CC1
InChIInChI=1S/C20H22ClN3O3S/c21-15-2-1-3-16(8-15)24-19-9-17(14-4-5-14)18(11-22-19)20(25)23-10-13-6-7-28(26,27)12-13/h1-3,8-9,11,13-14H,4-7,10,12H2,(H,22,24)(H,23,25)
InChIKeyXRLNFKCDDSTKIK-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.52
Rot. Bonds6

About 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide

6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide (PubChem CID 11339145) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
PubChem CID11339145
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide
SMILESO=C(NCC1CCS(=O)(=O)C1)c1cnc(Nc2cccc(Cl)c2)cc1C1CC1
InChIInChI=1S/C20H22ClN3O3S/c21-15-2-1-3-16(8-15)24-19-9-17(14-4-5-14)18(11-22-19)20(25)23-10-13-6-7-28(26,27)12-13/h1-3,8-9,11,13-14H,4-7,10,12H2,(H,22,24)(H,23,25)
InChIKeyXRLNFKCDDSTKIK-UHFFFAOYSA-N
XLogP3.52
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

6-(3-chloroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 11233590
6-(3-chloro-4-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 11164693
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156867
N-(cyclopentylmethyl)-4-cyclopropyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 11750036
6-(4-chloro-2-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 11187954
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
1-(3-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]cyclopropane-1-carboxamide
CID 56811496
1-(3-chlorophenyl)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]cyclopropane-1-carboxamide
CID 94006812
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
6-(3-chloroanilino)-N-[(2,2,6,6-tetramethylpiperidin-4-yl)methyl]-4-(trifluoromethyl)pyridine-3-carboxamide
CID 69355064
6-(2-chloro-4-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 59843539
5-bromo-2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 47156896

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide?
The IUPAC name of 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide (CID 11339145) is 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide is O=C(NCC1CCS(=O)(=O)C1)c1cnc(Nc2cccc(Cl)c2)cc1C1CC1.
What is the InChIKey of 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide?
The InChIKey is XRLNFKCDDSTKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c21-15-2-1-3-16(8-15)24-19-9-17(14-4-5-14)18(11-22-19)20(25)23-10-13-6-7-28(26,27)12-13/h1-3,8-9,11,13-14H,4-7,10,12H2,(H,22,24)(H,23,25).
What are the key properties of 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide?
6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide has a molecular weight of 419.93 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloroanilino)-4-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3-carboxamide is sourced from PubChem (CID 11339145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).