[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C23H27ClFN3O3S — CID 16644067

IUPAC[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H27ClFN3O3S/c24-19-10-9-18(17-22(19)32(30,31)28-11-5-1-2-6-12-28)23(29)27-15-13-26(14-16-27)21-8-4-3-7-20(21)25/h3-4,7-10,17H,1-2,5-6,11-16H2
InChIKeyPPXMINICWMSOHE-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.01
Rot. Bonds4

About [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 16644067) has the molecular formula C23H27ClFN3O3S and a molecular weight of 480.01 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID16644067
Molecular FormulaC23H27ClFN3O3S
Molecular Weight480.01 g/mol
Exact Mass479.14
IUPAC Name[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C23H27ClFN3O3S/c24-19-10-9-18(17-22(19)32(30,31)28-11-5-1-2-6-12-28)23(29)27-15-13-26(14-16-27)21-8-4-3-7-20(21)25/h3-4,7-10,17H,1-2,5-6,11-16H2
InChIKeyPPXMINICWMSOHE-UHFFFAOYSA-N
XLogP4.01
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2530553
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2479205
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone chloride
CID 53350574
azepan-1-yl-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 24531727
(4-chloro-3-morpholin-4-ylsulfonylphenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2207423
4-chloro-N'-(2-fluorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 2124994
N-[2-chloro-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 46770608
(3,4-difluorophenyl)-[4-(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 55599727
[1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469270
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-methyl-3-piperidin-1-ylsulfonylphenyl)methanone
CID 2335095
(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3986577
(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-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 16644067) is [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is PPXMINICWMSOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O3S/c24-19-10-9-18(17-22(19)32(30,31)28-11-5-1-2-6-12-28)23(29)27-15-13-26(14-16-27)21-8-4-3-7-20(21)25/h3-4,7-10,17H,1-2,5-6,11-16H2.
What are the key properties of [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 480.01 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 16644067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).