[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H26ClN5O3S — CID 2479205

IUPAC[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H26ClN5O3S/c22-18-7-6-17(16-19(18)31(29,30)27-10-3-1-2-4-11-27)20(28)25-12-14-26(15-13-25)21-23-8-5-9-24-21/h5-9,16H,1-4,10-15H2
InChIKeyNOGCUTMKNJWEBG-UHFFFAOYSA-N
MW463.99 g/mol
LogP2.66
Rot. Bonds4

About [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 2479205) has the molecular formula C21H26ClN5O3S and a molecular weight of 463.99 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID2479205
Molecular FormulaC21H26ClN5O3S
Molecular Weight463.99 g/mol
Exact Mass463.14
IUPAC Name[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H26ClN5O3S/c22-18-7-6-17(16-19(18)31(29,30)27-10-3-1-2-4-11-27)20(28)25-12-14-26(15-13-25)21-23-8-5-9-24-21/h5-9,16H,1-4,10-15H2
InChIKeyNOGCUTMKNJWEBG-UHFFFAOYSA-N
XLogP2.66
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 16644067
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
CID 53350574
2-chloro-N,N-diethyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 4683687
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469270
[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3986577
piperidin-1-yl-[5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylthiophen-3-yl]methanone
CID 50777455
piperidin-1-yl-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methanone
CID 109081080
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-morpholin-4-ylmethanone
CID 1087746
azepan-1-yl-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 24531727
(4-methyl-3-piperidin-1-ylsulfonylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1070097

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 2479205) is [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is NOGCUTMKNJWEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S/c22-18-7-6-17(16-19(18)31(29,30)27-10-3-1-2-4-11-27)20(28)25-12-14-26(15-13-25)21-23-8-5-9-24-21/h5-9,16H,1-4,10-15H2.
What are the key properties of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 463.99 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 2479205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).