6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide

C27H34ClN5O3S — CID 146613775

IUPAC6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide
SMILESCCCOc1ccc(Nc2cc(S(=O)(=O)N(C)C)cnc2N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H34ClN5O3S/c1-4-17-36-24-11-9-23(10-12-24)30-26-18-25(37(34,35)31(2)3)19-29-27(26)33-15-13-32(14-16-33)20-21-5-7-22(28)8-6-21/h5-12,18-19,30H,4,13-17,20H2,1-3H3
InChIKeyNEHFVQASINFSCL-UHFFFAOYSA-N
MW544.12 g/mol
LogP4.84
Rot. Bonds10

About 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide

6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide (PubChem CID 146613775) has the molecular formula C27H34ClN5O3S and a molecular weight of 544.12 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide
PubChem CID146613775
Molecular FormulaC27H34ClN5O3S
Molecular Weight544.12 g/mol
Exact Mass543.21
IUPAC Name6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide
SMILESCCCOc1ccc(Nc2cc(S(=O)(=O)N(C)C)cnc2N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H34ClN5O3S/c1-4-17-36-24-11-9-23(10-12-24)30-26-18-25(37(34,35)31(2)3)19-29-27(26)33-15-13-32(14-16-33)20-21-5-7-22(28)8-6-21/h5-12,18-19,30H,4,13-17,20H2,1-3H3
InChIKeyNEHFVQASINFSCL-UHFFFAOYSA-N
XLogP4.84
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.12
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(2,3-dihydro-1-benzofuran-5-ylamino)-N,N-dimethylpyridine-3-sulfonamide
CID 146613773
N-ethyl-6-[4-(4-methoxyphenyl)piperazin-1-yl]-N-phenylpyridine-3-sulfonamide
CID 4236121
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
CID 164608986
6-[4-(4-chlorophenoxy)piperidin-1-yl]-5-(4-ethoxyanilino)-N,N-dimethylpyridine-3-sulfonamide
CID 164611706
6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide
CID 164613148
6-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-5-(4-ethoxyphenoxy)-N,N-dimethylpyridine-3-sulfonamide
CID 164615961
6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylanilino)pyridine-3-sulfonamide
CID 164627228
4-(4-chlorophenyl)-N-[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54580032
4-(4-chlorophenyl)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 54584951
N-tert-butyl-3-[[2-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 172291527
2-chloro-N-{3-[4-({methyl[4-(trifluoromethoxy)phenyl]amino}-methyl)-phenyl]pyrazin-2-yl}benzene sulfonamide
CID 11959962
3-chloro-N-{3-[4-({methyl[4-(trifluoromethoxy)phenyl]amino}methyl)phenyl]pyrazin-2-yl}benzenesulfonamide
CID 11960146

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide?
The IUPAC name of 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide (CID 146613775) is 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide is CCCOc1ccc(Nc2cc(S(=O)(=O)N(C)C)cnc2N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide?
The InChIKey is NEHFVQASINFSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3S/c1-4-17-36-24-11-9-23(10-12-24)30-26-18-25(37(34,35)31(2)3)19-29-27(26)33-15-13-32(14-16-33)20-21-5-7-22(28)8-6-21/h5-12,18-19,30H,4,13-17,20H2,1-3H3.
What are the key properties of 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide?
6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide has a molecular weight of 544.12 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N,N-dimethyl-5-(4-propoxyanilino)pyridine-3-sulfonamide is sourced from PubChem (CID 146613775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).