N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide

C22H28ClN3O3S — CID 55361498

IUPACN-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C22H28ClN3O3S/c1-17-6-7-21(18(2)14-17)30(28,29)24-9-8-22(27)26-12-10-25(11-13-26)16-19-4-3-5-20(23)15-19/h3-7,14-15,24H,8-13,16H2,1-2H3
InChIKeyLYGSGLFBCLTGLE-UHFFFAOYSA-N
MW450.00 g/mol
LogP2.97
Rot. Bonds7

About N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide

N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 55361498) has the molecular formula C22H28ClN3O3S and a molecular weight of 450.00 g/mol. Its IUPAC name is N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
PubChem CID55361498
Molecular FormulaC22H28ClN3O3S
Molecular Weight450.00 g/mol
Exact Mass449.15
IUPAC NameN-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c(C)c1
InChIInChI=1S/C22H28ClN3O3S/c1-17-6-7-21(18(2)14-17)30(28,29)24-9-8-22(27)26-12-10-25(11-13-26)16-19-4-3-5-20(23)15-19/h3-7,14-15,24H,8-13,16H2,1-2H3
InChIKeyLYGSGLFBCLTGLE-UHFFFAOYSA-N
XLogP2.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.00
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide
CID 55588409
2,4-dimethyl-N-[3-oxo-3-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 55513056
tert-butyl 4-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 55509878
N-[3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 31607163
N-[(3-chlorophenyl)methyl]-3-[(2,5-dimethylphenyl)sulfonylamino]propanamide
CID 7478439
N-[1-[3-[(2,4-dimethylphenyl)sulfonylamino]propanoyl]piperidin-4-yl]-2-methylbenzamide
CID 55694111
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
3-(4-chlorophenyl)sulfonyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 9106081
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 55846962
N-tert-butyl-3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-4-methylbenzenesulfonamide
CID 31279901
4-amino-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119832689
2-[4-[3-[(2,5-dimethylphenyl)sulfonylamino]propanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55718882

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide (CID 55361498) is N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c(C)c1.
What is the InChIKey of N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is LYGSGLFBCLTGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3S/c1-17-6-7-21(18(2)14-17)30(28,29)24-9-8-22(27)26-12-10-25(11-13-26)16-19-4-3-5-20(23)15-19/h3-7,14-15,24H,8-13,16H2,1-2H3.
What are the key properties of N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide?
N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 450.00 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 55361498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).