4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide

C24H27N5O5S — CID 53135970

IUPAC4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-n2cnc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C24H27N5O5S/c1-26(2)35(31,32)20-6-4-19(5-7-20)29-15-21(25-16-29)24(30)28-11-9-27(10-12-28)14-18-3-8-22-23(13-18)34-17-33-22/h3-8,13,15-16H,9-12,14,17H2,1-2H3
InChIKeyHBMYGXJELZFTCS-UHFFFAOYSA-N
MW497.58 g/mol
LogP1.81
Rot. Bonds6

About 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide

4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 53135970) has the molecular formula C24H27N5O5S and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID53135970
Molecular FormulaC24H27N5O5S
Molecular Weight497.58 g/mol
Exact Mass497.17
IUPAC Name4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-n2cnc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C24H27N5O5S/c1-26(2)35(31,32)20-6-4-19(5-7-20)29-15-21(25-16-29)24(30)28-11-9-27(10-12-28)14-18-3-8-22-23(13-18)34-17-33-22/h3-8,13,15-16H,9-12,14,17H2,1-2H3
InChIKeyHBMYGXJELZFTCS-UHFFFAOYSA-N
XLogP1.81
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(6-methyl-2-pyridinyl)imidazol-4-yl]methanone
CID 1472426
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 2518924
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 19798482
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[6-(3,4-dimethylphenyl)sulfonyl-3-pyridinyl]methanone
CID 27372650
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-propan-2-ylpyridazin-3-yl)methanone
CID 113200377
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(difluoromethyl)pyrazol-3-yl]methanone
CID 19293178
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-piperidin-1-ylsulfonylphenyl)imidazole-4-carboxamide
CID 53136025
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(propan-2-ylamino)-2-pyridinyl]methanone
CID 109201545

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide (CID 53135970) is 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-n2cnc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1.
What is the InChIKey of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HBMYGXJELZFTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S/c1-26(2)35(31,32)20-6-4-19(5-7-20)29-15-21(25-16-29)24(30)28-11-9-27(10-12-28)14-18-3-8-22-23(13-18)34-17-33-22/h3-8,13,15-16H,9-12,14,17H2,1-2H3.
What are the key properties of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide?
4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 497.58 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]imidazol-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 53135970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).