[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

C24H30ClN3O3S — CID 26173836

IUPAC[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN3O3S/c25-22-9-5-20(6-10-22)19-26-15-17-27(18-16-26)24(29)21-7-11-23(12-8-21)32(30,31)28-13-3-1-2-4-14-28/h5-12H,1-4,13-19H2
InChIKeyLTUCPLYJNZTEAE-UHFFFAOYSA-N
MW476.04 g/mol
LogP3.86
Rot. Bonds5

About [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone

[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 26173836) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID26173836
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Name[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN3O3S/c25-22-9-5-20(6-10-22)19-26-15-17-27(18-16-26)24(29)21-7-11-23(12-8-21)32(30,31)28-13-3-1-2-4-14-28/h5-12H,1-4,13-19H2
InChIKeyLTUCPLYJNZTEAE-UHFFFAOYSA-N
XLogP3.86
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.04
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-(piperidin-1-ylmethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24654694
[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 43922265
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 8638842
(4-piperidin-1-ylsulfonylphenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 113072709
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(3,3-dimethylbutyl)piperazin-1-yl]methanone
CID 55906455
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3-pyrrolidin-1-ylsulfonylthiophen-2-yl)methanone
CID 37209168
4-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]piperazine-1-sulfonamide
CID 134043084
(4-morpholin-4-ylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 26467896
(4-chlorophenyl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 2557889
[2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone
CID 46344418

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone (CID 26173836) is [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is LTUCPLYJNZTEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c25-22-9-5-20(6-10-22)19-26-15-17-27(18-16-26)24(29)21-7-11-23(12-8-21)32(30,31)28-13-3-1-2-4-14-28/h5-12H,1-4,13-19H2.
What are the key properties of [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone?
[4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 476.04 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 26173836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).