3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide

C22H29N3O3S — CID 27671245

IUPAC3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O3S/c1-18(2)23(3)29(27,28)21-11-7-10-20(16-21)22(26)25-14-12-24(13-15-25)17-19-8-5-4-6-9-19/h4-11,16,18H,12-15,17H2,1-3H3
InChIKeyDMHQXZNUEKULDE-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.67
Rot. Bonds6

About 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide

3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide (PubChem CID 27671245) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
PubChem CID27671245
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H29N3O3S/c1-18(2)23(3)29(27,28)21-11-7-10-20(16-21)22(26)25-14-12-24(13-15-25)17-19-8-5-4-6-9-19/h4-11,16,18H,12-15,17H2,1-3H3
InChIKeyDMHQXZNUEKULDE-UHFFFAOYSA-N
XLogP2.67
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 39731562
3-(azepane-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 35810133
N-methyl-3-[4-(2-methylphenyl)piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 9152175
N-methoxy-N-methyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226742
(4-benzylpiperazin-1-yl)-(4-propan-2-ylsulfonylphenyl)methanone
CID 55752420
[3-(4-benzylpiperazin-1-yl)sulfonylphenyl]-(4-methylpiperidin-1-yl)methanone
CID 29262036
N-benzyl-N-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063284
3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2336771
N-cyclohexyl-N-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 43035629
(4-benzylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 17462290
[3-(benzenesulfonylmethyl)phenyl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 46492077
(3-aminophenyl)-(4-benzylpiperazin-1-yl)methanone;dihydrochloride
CID 119826758

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide (CID 27671245) is 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide is CC(C)N(C)S(=O)(=O)c1cccc(C(=O)N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
The InChIKey is DMHQXZNUEKULDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-18(2)23(3)29(27,28)21-11-7-10-20(16-21)22(26)25-14-12-24(13-15-25)17-19-8-5-4-6-9-19/h4-11,16,18H,12-15,17H2,1-3H3.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide?
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide has a molecular weight of 415.56 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 27671245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).