[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C25H32ClN3O3S — CID 28590852

IUPAC[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3Cl)CC2)c1C
InChIInChI=1S/C25H32ClN3O3S/c1-19-8-7-9-24(20(19)2)27-14-16-28(17-15-27)25(30)22-18-21(10-11-23(22)26)33(31,32)29-12-5-3-4-6-13-29/h7-11,18H,3-6,12-17H2,1-2H3
InChIKeyONZUTHYTXDKWFV-UHFFFAOYSA-N
MW490.07 g/mol
LogP4.48
Rot. Bonds4

About [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 28590852) has the molecular formula C25H32ClN3O3S and a molecular weight of 490.07 g/mol. Its IUPAC name is [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID28590852
Molecular FormulaC25H32ClN3O3S
Molecular Weight490.07 g/mol
Exact Mass489.19
IUPAC Name[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3Cl)CC2)c1C
InChIInChI=1S/C25H32ClN3O3S/c1-19-8-7-9-24(20(19)2)27-14-16-28(17-15-27)25(30)22-18-21(10-11-23(22)26)33(31,32)29-12-5-3-4-6-13-29/h7-11,18H,3-6,12-17H2,1-2H3
InChIKeyONZUTHYTXDKWFV-UHFFFAOYSA-N
XLogP4.48
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-chloro-5-piperidin-1-ylsulfonylphenyl)methanone
CID 26877578
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2530553
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
[4-(2-methylphenyl)piperazin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 9153252
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38600840
[4-(3-chloro-2-pyridinyl)piperazin-1-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 55821933
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 78802539
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(4-phenylpiperazin-1-yl)methanone
CID 28590325
azepan-1-yl-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 2344798
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
azepan-1-yl-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 112759512

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 28590852) is [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3Cl)CC2)c1C.
What is the InChIKey of [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is ONZUTHYTXDKWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O3S/c1-19-8-7-9-24(20(19)2)27-14-16-28(17-15-27)25(30)22-18-21(10-11-23(22)26)33(31,32)29-12-5-3-4-6-13-29/h7-11,18H,3-6,12-17H2,1-2H3.
What are the key properties of [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 490.07 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 28590852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).