N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide

C25H30N4O4S2 — CID 18558990

IUPACN-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2C)cc1
InChIInChI=1S/C25H30N4O4S2/c1-19-8-11-22(12-9-19)34(30,31)27(4)25-20(2)10-13-23(21(25)3)35(32,33)29-17-15-28(16-18-29)24-7-5-6-14-26-24/h5-14H,15-18H2,1-4H3
InChIKeyXMDHJOUXCXEOJM-UHFFFAOYSA-N
MW514.67 g/mol
LogP3.34
Rot. Bonds6

About N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide

N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 18558990) has the molecular formula C25H30N4O4S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID18558990
Molecular FormulaC25H30N4O4S2
Molecular Weight514.67 g/mol
Exact Mass514.17
IUPAC NameN-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2C)cc1
InChIInChI=1S/C25H30N4O4S2/c1-19-8-11-22(12-9-19)34(30,31)27(4)25-20(2)10-13-23(21(25)3)35(32,33)29-17-15-28(16-18-29)24-7-5-6-14-26-24/h5-14H,15-18H2,1-4H3
InChIKeyXMDHJOUXCXEOJM-UHFFFAOYSA-N
XLogP3.34
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-2-methylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 17460713
N,4-dimethyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 2953239
1-(2,4-difluorophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3465215
1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 701155
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812324
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 27012393
1-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 3851525
ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
4-pyridin-2-ylpiperazine-1-sulfonic acid
CID 142758233
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-5-yl]benzenesulfonamide
CID 121112921
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
6-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-pyridin-2-ylpyridazin-3-amine
CID 50945710

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide (CID 18558990) is N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2C)cc1.
What is the InChIKey of N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is XMDHJOUXCXEOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S2/c1-19-8-11-22(12-9-19)34(30,31)27(4)25-20(2)10-13-23(21(25)3)35(32,33)29-17-15-28(16-18-29)24-7-5-6-14-26-24/h5-14H,15-18H2,1-4H3.
What are the key properties of N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide?
N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 514.67 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 18558990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).