4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide

C20H25ClN4O3S — CID 146222038

IUPAC4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide
SMILESCCc1cc(Cl)ccc1C(=O)Nc1cncc(NC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C20H25ClN4O3S/c1-3-14-9-15(21)6-7-19(14)20(26)24-18-10-17(11-22-12-18)23-16-5-4-8-25(13-16)29(2,27)28/h6-7,9-12,16,23H,3-5,8,13H2,1-2H3,(H,24,26)
InChIKeyNTTFAMQIOXTCLU-UHFFFAOYSA-N
MW436.97 g/mol
LogP3.39
Rot. Bonds6

About 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide

4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide (PubChem CID 146222038) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide
PubChem CID146222038
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide
SMILESCCc1cc(Cl)ccc1C(=O)Nc1cncc(NC2CCCN(S(C)(=O)=O)C2)c1
InChIInChI=1S/C20H25ClN4O3S/c1-3-14-9-15(21)6-7-19(14)20(26)24-18-10-17(11-22-12-18)23-16-5-4-8-25(13-16)29(2,27)28/h6-7,9-12,16,23H,3-5,8,13H2,1-2H3,(H,24,26)
InChIKeyNTTFAMQIOXTCLU-UHFFFAOYSA-N
XLogP3.39
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide?
The IUPAC name of 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide (CID 146222038) is 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide.
What is the SMILES notation for 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide?
The canonical SMILES for 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide is CCc1cc(Cl)ccc1C(=O)Nc1cncc(NC2CCCN(S(C)(=O)=O)C2)c1.
What is the InChIKey of 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide?
The InChIKey is NTTFAMQIOXTCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-3-14-9-15(21)6-7-19(14)20(26)24-18-10-17(11-22-12-18)23-16-5-4-8-25(13-16)29(2,27)28/h6-7,9-12,16,23H,3-5,8,13H2,1-2H3,(H,24,26).
What are the key properties of 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide?
4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide has a molecular weight of 436.97 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-N-[5-[(1-methylsulfonylpiperidin-3-yl)amino]-3-pyridinyl]benzamide is sourced from PubChem (CID 146222038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).