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

C21H29N3O4S2 — CID 2938624

IUPACN-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(C)CC3)c2C)cc1
InChIInChI=1S/C21H29N3O4S2/c1-16-6-9-19(10-7-16)29(25,26)23(5)21-17(2)8-11-20(18(21)3)30(27,28)24-14-12-22(4)13-15-24/h6-11H,12-15H2,1-5H3
InChIKeyPUSKNGNFKHCXSN-UHFFFAOYSA-N
MW451.61 g/mol
LogP2.37
Rot. Bonds5

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

N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 2938624) has the molecular formula C21H29N3O4S2 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID2938624
Molecular FormulaC21H29N3O4S2
Molecular Weight451.61 g/mol
Exact Mass451.16
IUPAC NameN-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(C)CC3)c2C)cc1
InChIInChI=1S/C21H29N3O4S2/c1-16-6-9-19(10-7-16)29(25,26)23(5)21-17(2)8-11-20(18(21)3)30(27,28)24-14-12-22(4)13-15-24/h6-11H,12-15H2,1-5H3
InChIKeyPUSKNGNFKHCXSN-UHFFFAOYSA-N
XLogP2.37
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide (CID 2938624) is N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)N3CCN(C)CC3)c2C)cc1.
What is the InChIKey of N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is PUSKNGNFKHCXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S2/c1-16-6-9-19(10-7-16)29(25,26)23(5)21-17(2)8-11-20(18(21)3)30(27,28)24-14-12-22(4)13-15-24/h6-11H,12-15H2,1-5H3.
What are the key properties of N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide?
N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 451.61 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 2938624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).