N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide

C23H22ClN3O5S2 — CID 2333559

IUPACN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide
SMILESO=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H22ClN3O5S2/c24-21-7-8-22(33-21)34(29,30)25-18-4-2-1-3-17(18)23(28)27-11-9-26(10-12-27)14-16-5-6-19-20(13-16)32-15-31-19/h1-8,13,25H,9-12,14-15H2
InChIKeyGLCLGIQVOCVNIT-UHFFFAOYSA-N
MW520.03 g/mol
LogP3.89
Rot. Bonds6

About N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide

N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide (PubChem CID 2333559) has the molecular formula C23H22ClN3O5S2 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide
PubChem CID2333559
Molecular FormulaC23H22ClN3O5S2
Molecular Weight520.03 g/mol
Exact Mass519.07
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide
SMILESO=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H22ClN3O5S2/c24-21-7-8-22(33-21)34(29,30)25-18-4-2-1-3-17(18)23(28)27-11-9-26(10-12-27)14-16-5-6-19-20(13-16)32-15-31-19/h1-8,13,25H,9-12,14-15H2
InChIKeyGLCLGIQVOCVNIT-UHFFFAOYSA-N
XLogP3.89
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]-5-chlorothiophene-2-sulfonamide
CID 2337129
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2,4-dichloro-N-(2-fluorophenyl)benzenesulfonamide
CID 2335873
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-chlorothiophen-2-yl)sulfonylpiperazine
CID 4082151
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chloro-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 126415647
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4-chloro-N,N-dimethylbenzenesulfonamide
CID 2427761
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
N-[2-(4-benzylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 2983757
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]-N-methylmethanesulfonamide
CID 30148342
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2231075

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide (CID 2333559) is N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide is O=C(c1ccccc1NS(=O)(=O)c1ccc(Cl)s1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide?
The InChIKey is GLCLGIQVOCVNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5S2/c24-21-7-8-22(33-21)34(29,30)25-18-4-2-1-3-17(18)23(28)27-11-9-26(10-12-27)14-16-5-6-19-20(13-16)32-15-31-19/h1-8,13,25H,9-12,14-15H2.
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide?
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide has a molecular weight of 520.03 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-5-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 2333559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).