2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

C25H31Cl2N5O2S — CID 58561377

IUPAC2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(-c2cccc(CN3CCN(C)CC3)c2)cc1Cl
InChIInChI=1S/C25H31Cl2N5O2S/c1-17-24(18(2)30(4)28-17)31(5)35(33,34)25-22(26)14-21(15-23(25)27)20-8-6-7-19(13-20)16-32-11-9-29(3)10-12-32/h6-8,13-15H,9-12,16H2,1-5H3
InChIKeyJSDZMSHSNXIWAC-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.58
Rot. Bonds6

About 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide

2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561377) has the molecular formula C25H31Cl2N5O2S and a molecular weight of 536.53 g/mol. Its IUPAC name is 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561377
Molecular FormulaC25H31Cl2N5O2S
Molecular Weight536.53 g/mol
Exact Mass535.16
IUPAC Name2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(-c2cccc(CN3CCN(C)CC3)c2)cc1Cl
InChIInChI=1S/C25H31Cl2N5O2S/c1-17-24(18(2)30(4)28-17)31(5)35(33,34)25-22(26)14-21(15-23(25)27)20-8-6-7-19(13-20)16-32-11-9-29(3)10-12-32/h6-8,13-15H,9-12,16H2,1-5H3
InChIKeyJSDZMSHSNXIWAC-UHFFFAOYSA-N
XLogP4.58
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561377) is 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(-c2cccc(CN3CCN(C)CC3)c2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is JSDZMSHSNXIWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5O2S/c1-17-24(18(2)30(4)28-17)31(5)35(33,34)25-22(26)14-21(15-23(25)27)20-8-6-7-19(13-20)16-32-11-9-29(3)10-12-32/h6-8,13-15H,9-12,16H2,1-5H3.
What are the key properties of 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 536.53 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).