N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

C32H32ClN5O7S — CID 42835283

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccc5c(c4)OCO5)S(=O)(=O)c4ccc(Cl)cc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C32H32ClN5O7S/c1-42-24-6-9-26(29(18-24)43-2)27-10-12-31(35-34-27)36-13-15-37(16-14-36)32(39)20-38(46(40,41)25-7-4-23(33)5-8-25)19-22-3-11-28-30(17-22)45-21-44-28/h3-12,17-18H,13-16,19-21H2,1-2H3
InChIKeyJCNSKINOLAJSIR-UHFFFAOYSA-N
MW666.16 g/mol
LogP4.08
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide

N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 42835283) has the molecular formula C32H32ClN5O7S and a molecular weight of 666.16 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID42835283
Molecular FormulaC32H32ClN5O7S
Molecular Weight666.16 g/mol
Exact Mass665.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCOc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccc5c(c4)OCO5)S(=O)(=O)c4ccc(Cl)cc4)CC3)nn2)c(OC)c1
InChIInChI=1S/C32H32ClN5O7S/c1-42-24-6-9-26(29(18-24)43-2)27-10-12-31(35-34-27)36-13-15-37(16-14-36)32(39)20-38(46(40,41)25-7-4-23(33)5-8-25)19-22-3-11-28-30(17-22)45-21-44-28/h3-12,17-18H,13-16,19-21H2,1-2H3
InChIKeyJCNSKINOLAJSIR-UHFFFAOYSA-N
XLogP4.08
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.16
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-ethylurea
CID 46002763
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98405012
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 42833932
4-chloro-N-[(4-chlorophenyl)methyl]-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126067728
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4-chloro-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 126069344
N-[(4-bromophenyl)methyl]-4-chloro-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126080311
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 42833320
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 42832428
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-ethyl-4-methoxybenzenesulfonamide
CID 45372151
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-propylurea
CID 46001719
N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-N-[(3-chlorophenyl)methyl]-4-methylbenzenesulfonamide
CID 126071684
4-chloro-N-[(3,4-dichlorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2925027

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide (CID 42835283) is N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(Cc4ccc5c(c4)OCO5)S(=O)(=O)c4ccc(Cl)cc4)CC3)nn2)c(OC)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is JCNSKINOLAJSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O7S/c1-42-24-6-9-26(29(18-24)43-2)27-10-12-31(35-34-27)36-13-15-37(16-14-36)32(39)20-38(46(40,41)25-7-4-23(33)5-8-25)19-22-3-11-28-30(17-22)45-21-44-28/h3-12,17-18H,13-16,19-21H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 666.16 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 42835283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).