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

C21H31Cl2N5O2S — CID 58561380

IUPAC2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIInChI=1S/C21H31Cl2N5O2S/c1-15-20(16(2)26(4)24-15)27(5)31(29,30)21-18(22)13-17(14-19(21)23)7-6-8-28-11-9-25(3)10-12-28/h13-14H,6-12H2,1-5H3
InChIKeyYOJJQIDWBPPINE-UHFFFAOYSA-N
MW488.49 g/mol
LogP3.35
Rot. Bonds7

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

2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (PubChem CID 58561380) has the molecular formula C21H31Cl2N5O2S and a molecular weight of 488.49 g/mol. Its IUPAC name is 2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
PubChem CID58561380
Molecular FormulaC21H31Cl2N5O2S
Molecular Weight488.49 g/mol
Exact Mass487.16
IUPAC Name2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
SMILESCc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl
InChIInChI=1S/C21H31Cl2N5O2S/c1-15-20(16(2)26(4)24-15)27(5)31(29,30)21-18(22)13-17(14-19(21)23)7-6-8-28-11-9-25(3)10-12-28/h13-14H,6-12H2,1-5H3
InChIKeyYOJJQIDWBPPINE-UHFFFAOYSA-N
XLogP3.35
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-Dichloro-3'-[(Diethylamino)methyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)biphenyl-4-Sulfonamide
CID 54669606
2,6-Dichloro-N-(Difluoromethyl)-4-[3-(Piperidin-4-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561174
2,6-Dichloro-4-[3-(4-Methylpiperazin-1-Yl)propyl]-N-(1,3,5-Trimethyl-1h-Pyrazol-4-Yl)benzenesulfonamide
CID 58561326
US9156811, Ddd100807
CID 46179115
US9156811, Ddd100169
CID 58561125
US9156811, Ddd88557
CID 58561138
US9156811, Ddd100144
CID 58561154
2,6-dichloro-N-(difluoromethyl)-4-(3-(1-methylpiperidin-4-yl)propyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
CID 58561169
US9156811, Ddd90146
CID 58561285
4-[3-[(8~{a}~{R})-3,4,6,7,8,8~{a}-hexahydro-1~{H}-pyrrolo[1,2-a]pyrazin-2-yl]propyl]-2,6-bis(chloranyl)-~{N}-methyl-~{N}-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 137322689
2,6-dichloro-4-[4-(1-methylpiperidin-4-yl)butyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722359
2,6-dichloro-4-(4-piperidin-4-ylbutyl)-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide
CID 118722360

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The IUPAC name of 2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide (CID 58561380) is 2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-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)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The canonical SMILES for 2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is Cc1nn(C)c(C)c1N(C)S(=O)(=O)c1c(Cl)cc(CCCN2CCN(C)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
The InChIKey is YOJJQIDWBPPINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31Cl2N5O2S/c1-15-20(16(2)26(4)24-15)27(5)31(29,30)21-18(22)13-17(14-19(21)23)7-6-8-28-11-9-25(3)10-12-28/h13-14H,6-12H2,1-5H3.
What are the key properties of 2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide?
2,6-dichloro-N-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide has a molecular weight of 488.49 g/mol, XLogP of 3.35, 7 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)propyl]-N-(1,3,5-trimethylpyrazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 58561380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).