6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide

C18H22ClFN4O3S — CID 59418569

IUPAC6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)C)nc2)c1F
InChIInChI=1S/C18H22ClFN4O3S/c1-4-9-28(26,27)24-14-7-6-13(19)16(17(14)20)18(25)23-12-5-8-15(21-10-12)22-11(2)3/h5-8,10-11,24H,4,9H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyFKMIDKFGUSTAIP-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.10
Rot. Bonds8

About 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide

6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide (PubChem CID 59418569) has the molecular formula C18H22ClFN4O3S and a molecular weight of 428.92 g/mol. Its IUPAC name is 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound Name6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide
PubChem CID59418569
Molecular FormulaC18H22ClFN4O3S
Molecular Weight428.92 g/mol
Exact Mass428.11
IUPAC Name6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)C)nc2)c1F
InChIInChI=1S/C18H22ClFN4O3S/c1-4-9-28(26,27)24-14-7-6-13(19)16(17(14)20)18(25)23-12-5-8-15(21-10-12)22-11(2)3/h5-8,10-11,24H,4,9H2,1-3H3,(H,21,22)(H,23,25)
InChIKeyFKMIDKFGUSTAIP-UHFFFAOYSA-N
XLogP4.10
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide?
The IUPAC name of 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide (CID 59418569) is 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide?
The canonical SMILES for 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide is CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2ccc(NC(C)C)nc2)c1F.
What is the InChIKey of 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide?
The InChIKey is FKMIDKFGUSTAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O3S/c1-4-9-28(26,27)24-14-7-6-13(19)16(17(14)20)18(25)23-12-5-8-15(21-10-12)22-11(2)3/h5-8,10-11,24H,4,9H2,1-3H3,(H,21,22)(H,23,25).
What are the key properties of 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide?
6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide has a molecular weight of 428.92 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-fluoro-N-[6-(propan-2-ylamino)-3-pyridinyl]-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 59418569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).