3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride

C17H22Cl2N4O3S2 — CID 6918650

IUPAC3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1.Cl
InChIInChI=1S/C17H21ClN4O3S2.ClH/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22;/h3-5,11H,6-10H2,1-2H3,(H,19,20);1H
InChIKeyVQQOVTXLJDVTLF-UHFFFAOYSA-N
MW465.43 g/mol
LogP2.64
Rot. Bonds5

About 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride

3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride (PubChem CID 6918650) has the molecular formula C17H22Cl2N4O3S2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride
PubChem CID6918650
Molecular FormulaC17H22Cl2N4O3S2
Molecular Weight465.43 g/mol
Exact Mass464.05
IUPAC Name3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1.Cl
InChIInChI=1S/C17H21ClN4O3S2.ClH/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22;/h3-5,11H,6-10H2,1-2H3,(H,19,20);1H
InChIKeyVQQOVTXLJDVTLF-UHFFFAOYSA-N
XLogP2.64
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride (CID 6918650) is 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride is Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1.Cl.
What is the InChIKey of 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride?
The InChIKey is VQQOVTXLJDVTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S2.ClH/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22;/h3-5,11H,6-10H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride?
3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride has a molecular weight of 465.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 6918650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).