2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

C23H22ClFN4O3S — CID 42857314

IUPAC2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc1)c1ccccc1Cl
InChIInChI=1S/C23H22ClFN4O3S/c24-21-5-2-1-4-20(21)23(30)27-18-8-11-22(26-16-18)28-12-3-13-29(15-14-28)33(31,32)19-9-6-17(25)7-10-19/h1-2,4-11,16H,3,12-15H2,(H,27,30)
InChIKeyQLQHOPZPPPPIMK-UHFFFAOYSA-N
MW488.97 g/mol
LogP4.03
Rot. Bonds5

About 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide

2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (PubChem CID 42857314) has the molecular formula C23H22ClFN4O3S and a molecular weight of 488.97 g/mol. Its IUPAC name is 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
PubChem CID42857314
Molecular FormulaC23H22ClFN4O3S
Molecular Weight488.97 g/mol
Exact Mass488.11
IUPAC Name2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
SMILESO=C(Nc1ccc(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc1)c1ccccc1Cl
InChIInChI=1S/C23H22ClFN4O3S/c24-21-5-2-1-4-20(21)23(30)27-18-8-11-22(26-16-18)28-12-3-13-29(15-14-28)33(31,32)19-9-6-17(25)7-10-19/h1-2,4-11,16H,3,12-15H2,(H,27,30)
InChIKeyQLQHOPZPPPPIMK-UHFFFAOYSA-N
XLogP4.03
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 55519672
N-[6-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-pyridinyl]-2,2-dimethylpropanamide
CID 42857319
2-[(4-fluorophenyl)sulfonylamino]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2337095
2-fluoro-N-[4-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 42317902
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
2-chloro-N-[6-(4-fluorophenoxy)-3-pyridinyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55714162
2-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylphenyl]benzamide
CID 17319627
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
3-(azepan-1-ylsulfonyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 24592308
2-chloro-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]benzamide
CID 113013137
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide (CID 42857314) is 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is O=C(Nc1ccc(N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
The InChIKey is QLQHOPZPPPPIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3S/c24-21-5-2-1-4-20(21)23(30)27-18-8-11-22(26-16-18)28-12-3-13-29(15-14-28)33(31,32)19-9-6-17(25)7-10-19/h1-2,4-11,16H,3,12-15H2,(H,27,30).
What are the key properties of 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide?
2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide has a molecular weight of 488.97 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 42857314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).