6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide

C20H22ClFN4O3S2 — CID 71035930

IUPAC6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCC3=CCCS3)nc2)c1F
InChIInChI=1S/C20H22ClFN4O3S2/c1-2-10-31(28,29)26-16-7-6-15(21)18(19(16)22)20(27)25-13-5-8-17(23-11-13)24-12-14-4-3-9-30-14/h4-8,11,26H,2-3,9-10,12H2,1H3,(H,23,24)(H,25,27)
InChIKeyMEVYNUNNYOVRSP-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.71
Rot. Bonds9

About 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide

6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide (PubChem CID 71035930) has the molecular formula C20H22ClFN4O3S2 and a molecular weight of 485.01 g/mol. Its IUPAC name is 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide
PubChem CID71035930
Molecular FormulaC20H22ClFN4O3S2
Molecular Weight485.01 g/mol
Exact Mass484.08
IUPAC Name6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCC3=CCCS3)nc2)c1F
InChIInChI=1S/C20H22ClFN4O3S2/c1-2-10-31(28,29)26-16-7-6-15(21)18(19(16)22)20(27)25-13-5-8-17(23-11-13)24-12-14-4-3-9-30-14/h4-8,11,26H,2-3,9-10,12H2,1H3,(H,23,24)(H,25,27)
InChIKeyMEVYNUNNYOVRSP-UHFFFAOYSA-N
XLogP4.71
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(butan-2-ylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide
CID 126647700
N-(6-bromo-3-pyridinyl)-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide;6-chloro-2-fluoro-N-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]-3-(propylsulfonylamino)benzamide;5-methyl-1,3-thiazol-2-amine
CID 157279377
N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
CID 139306687
2,6-dichloro-3-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 56675551
methyl 2-amino-5-[[2,6-dichloro-3-(propylsulfonylamino)benzoyl]amino]pyridine-3-carboximidate
CID 163535802
N-(6-acetamido-3-pyridinyl)-2,6-difluoro-3-(pyrrolidin-1-ylsulfonylamino)benzamide
CID 42647200
2,6-difluoro-N-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 67971007
1,1-difluorocyclopropane;2,6-difluoro-3-(propylsulfonylamino)-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)benzamide;molecular hydrogen
CID 143860320
2,6-difluoro-N-(3-oxo-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl)-3-(propylsulfonylamino)benzamide
CID 71552688
butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
CID 66827084
2,6-difluoro-N-[2-(propan-2-ylamino)pyrazolo[1,5-a]pyrimidin-6-yl]-3-(propylsulfonylamino)benzamide
CID 50994977
2,6-difluoro-N-(2-methoxypyrazolo[1,5-a]pyrimidin-6-yl)-3-(propylsulfonylamino)benzamide
CID 50997675

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide (CID 71035930) is 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NCC3=CCCS3)nc2)c1F.
What is the InChIKey of 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is MEVYNUNNYOVRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O3S2/c1-2-10-31(28,29)26-16-7-6-15(21)18(19(16)22)20(27)25-13-5-8-17(23-11-13)24-12-14-4-3-9-30-14/h4-8,11,26H,2-3,9-10,12H2,1H3,(H,23,24)(H,25,27).
What are the key properties of 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide?
6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 485.01 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 71035930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).