3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

C20H25N3O4S — CID 2336771

IUPAC3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C20H25N3O4S/c1-21(18-7-3-2-4-8-18)28(26,27)19-9-5-6-17(16-19)20(25)23-12-10-22(11-13-23)14-15-24/h2-9,16,24H,10-15H2,1H3
InChIKeyCTWFFPGNXHUTFR-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.26
Rot. Bonds6

About 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 2336771) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID2336771
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CCO)CC2)c1
InChIInChI=1S/C20H25N3O4S/c1-21(18-7-3-2-4-8-18)28(26,27)19-9-5-6-17(16-19)20(25)23-12-10-22(11-13-23)14-15-24/h2-9,16,24H,10-15H2,1H3
InChIKeyCTWFFPGNXHUTFR-UHFFFAOYSA-N
XLogP1.26
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide
CID 55631894
3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 2331661
3-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 55905416
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
N-methyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330146
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(4-methoxyphenyl)-N-methylbenzenesulfonamide
CID 55902036
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
3-(4-benzylpiperazine-1-carbonyl)-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 27671245
N-cyclohexyl-N-methyl-3-[4-(2-phenylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 43035629
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[methyl(phenyl)sulfamoyl]benzoate
CID 2577860
N,N-dimethyl-2-[4-[3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]piperazin-1-yl]acetamide
CID 43020036

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (CID 2336771) is 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCN(CCO)CC2)c1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is CTWFFPGNXHUTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-21(18-7-3-2-4-8-18)28(26,27)19-9-5-6-17(16-19)20(25)23-12-10-22(11-13-23)14-15-24/h2-9,16,24H,10-15H2,1H3.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 403.50 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2336771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).