N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide

C23H29N3O7S — CID 45375201

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-24(34(28,29)18-5-7-19(30-2)21(13-18)31-3)15-23(27)26-10-8-25(9-11-26)14-17-4-6-20-22(12-17)33-16-32-20/h4-7,12-13H,8-11,14-16H2,1-3H3
InChIKeyQSZVBHFLYQGPJH-UHFFFAOYSA-N
MW491.57 g/mol
LogP1.40
Rot. Bonds8

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide (PubChem CID 45375201) has the molecular formula C23H29N3O7S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
PubChem CID45375201
Molecular FormulaC23H29N3O7S
Molecular Weight491.57 g/mol
Exact Mass491.17
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC
InChIInChI=1S/C23H29N3O7S/c1-24(34(28,29)18-5-7-19(30-2)21(13-18)31-3)15-23(27)26-10-8-25(9-11-26)14-17-4-6-20-22(12-17)33-16-32-20/h4-7,12-13H,8-11,14-16H2,1-3H3
InChIKeyQSZVBHFLYQGPJH-UHFFFAOYSA-N
XLogP1.40
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-benzyl-4-methoxy-3-methylbenzenesulfonamide
CID 126392682
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide
CID 45372151
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 23738408
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-ethoxy-N-ethylbenzenesulfonamide
CID 19798482
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]-N-methylmethanesulfonamide
CID 30148342
3,4-dimethoxy-N-methyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133186776
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(2-methoxy-5-methylanilino)ethanone
CID 109003969
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 126069344
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 3306180
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 8720971

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide (CID 45375201) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
The InChIKey is QSZVBHFLYQGPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O7S/c1-24(34(28,29)18-5-7-19(30-2)21(13-18)31-3)15-23(27)26-10-8-25(9-11-26)14-17-4-6-20-22(12-17)33-16-32-20/h4-7,12-13H,8-11,14-16H2,1-3H3.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide has a molecular weight of 491.57 g/mol, XLogP of 1.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 45375201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).