N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide

C27H29ClFN3O5S — CID 43889446

IUPACN-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide
SMILESCOc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H29ClFN3O5S/c1-36-25-16-21(27(33)31-14-12-30(13-15-31)23-7-5-4-6-22(23)29)24(17-26(25)37-2)32(38(3,34)35)18-19-8-10-20(28)11-9-19/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyVBTKJSLVZKPEST-UHFFFAOYSA-N
MW562.06 g/mol
LogP4.42
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide

N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide (PubChem CID 43889446) has the molecular formula C27H29ClFN3O5S and a molecular weight of 562.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide
PubChem CID43889446
Molecular FormulaC27H29ClFN3O5S
Molecular Weight562.06 g/mol
Exact Mass561.15
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide
SMILESCOc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C27H29ClFN3O5S/c1-36-25-16-21(27(33)31-14-12-30(13-15-31)23-7-5-4-6-22(23)29)24(17-26(25)37-2)32(38(3,34)35)18-19-8-10-20(28)11-9-19/h4-11,16-17H,12-15,18H2,1-3H3
InChIKeyVBTKJSLVZKPEST-UHFFFAOYSA-N
XLogP4.42
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.06
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[2-(4-ethylpiperazine-1-carbonyl)-4,5-dimethoxyphenyl]methanesulfonamide
CID 30151155
[4-(2-fluorophenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 1089294
N-benzyl-N-[4,5-dimethoxy-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]phenyl]methanesulfonamide
CID 43889390
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 30151642
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(2-methoxyethyl)benzamide
CID 30151398
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1163693
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2,4-difluorophenyl)-4,5-dimethoxybenzamide
CID 30151585
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-cyclopentyl-4,5-dimethoxybenzamide
CID 30151370
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzamide
CID 30151241
methyl 4-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzoate
CID 43889436
dimethyl 5-[[2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxybenzoyl]amino]benzene-1,3-dicarboxylate
CID 43889467

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide (CID 43889446) is N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide is COc1cc(C(=O)N2CCN(c3ccccc3F)CC2)c(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1OC.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide?
The InChIKey is VBTKJSLVZKPEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O5S/c1-36-25-16-21(27(33)31-14-12-30(13-15-31)23-7-5-4-6-22(23)29)24(17-26(25)37-2)32(38(3,34)35)18-19-8-10-20(28)11-9-19/h4-11,16-17H,12-15,18H2,1-3H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide?
N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide has a molecular weight of 562.06 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]-4,5-dimethoxyphenyl]methanesulfonamide is sourced from PubChem (CID 43889446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).