N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide

C21H31N5O3S — CID 90561115

IUPACN,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)c1nccn1CCN1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C21H31N5O3S/c1-17(2)20-22-9-10-25(20)14-11-24-12-15-26(16-13-24)21(27)18-5-7-19(8-6-18)30(28,29)23(3)4/h5-10,17H,11-16H2,1-4H3
InChIKeyQIVQQBMXQNNGPD-UHFFFAOYSA-N
MW433.58 g/mol
LogP1.71
Rot. Bonds7

About N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide

N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 90561115) has the molecular formula C21H31N5O3S and a molecular weight of 433.58 g/mol. Its IUPAC name is N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID90561115
Molecular FormulaC21H31N5O3S
Molecular Weight433.58 g/mol
Exact Mass433.21
IUPAC NameN,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCC(C)c1nccn1CCN1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C21H31N5O3S/c1-17(2)20-22-9-10-25(20)14-11-24-12-15-26(16-13-24)21(27)18-5-7-19(8-6-18)30(28,29)23(3)4/h5-10,17H,11-16H2,1-4H3
InChIKeyQIVQQBMXQNNGPD-UHFFFAOYSA-N
XLogP1.71
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-sulfonamide
CID 90561400
(4-chlorophenyl)-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90533707
4-[4-[(2-ethylimidazol-1-yl)methyl]piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 90493306
1-(4-tert-butylphenyl)sulfonyl-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine
CID 90561436
N-(4-methylphenyl)-4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561341
(4-piperidin-1-ylsulfonylphenyl)-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492906
2-[4-[4-(dimethylsulfamoyl)benzoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 24533336
4-(4-imidazo[1,2-b]pyridazin-6-ylpiperazine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 134310589
1-[2-(2-propan-2-ylimidazol-1-yl)ethyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 90561440
1-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90561095
N,N-diethyl-4-[4-(1-ethylimidazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 25284951
N,N-dimethyl-4-(4-oxopiperidine-1-carbonyl)benzenesulfonamide
CID 2556261

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide (CID 90561115) is N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide is CC(C)c1nccn1CCN1CCN(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)CC1.
What is the InChIKey of N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is QIVQQBMXQNNGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3S/c1-17(2)20-22-9-10-25(20)14-11-24-12-15-26(16-13-24)21(27)18-5-7-19(8-6-18)30(28,29)23(3)4/h5-10,17H,11-16H2,1-4H3.
What are the key properties of N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide?
N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 433.58 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[4-[2-(2-propan-2-ylimidazol-1-yl)ethyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 90561115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).