N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide

C21H30F2N6O3S2 — CID 59558819

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCN(CCCN(C)C)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C21H30F2N6O3S2/c1-27(2)8-5-9-28-10-12-29(13-11-28)34(30,31)26-18-14-19(32-3)25-21(24-18)33-15-16-6-4-7-17(22)20(16)23/h4,6-7,14H,5,8-13,15H2,1-3H3,(H,24,25,26)
InChIKeyWSXGXJJFKRTRCP-UHFFFAOYSA-N
MW516.64 g/mol
LogP2.28
Rot. Bonds11

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide (PubChem CID 59558819) has the molecular formula C21H30F2N6O3S2 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide
PubChem CID59558819
Molecular FormulaC21H30F2N6O3S2
Molecular Weight516.64 g/mol
Exact Mass516.18
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCN(CCCN(C)C)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C21H30F2N6O3S2/c1-27(2)8-5-9-28-10-12-29(13-11-28)34(30,31)26-18-14-19(32-3)25-21(24-18)33-15-16-6-4-7-17(22)20(16)23/h4,6-7,14H,5,8-13,15H2,1-3H3,(H,24,25,26)
InChIKeyWSXGXJJFKRTRCP-UHFFFAOYSA-N
XLogP2.28
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide (CID 59558819) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide is COc1cc(NS(=O)(=O)N2CCN(CCCN(C)C)CC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide?
The InChIKey is WSXGXJJFKRTRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N6O3S2/c1-27(2)8-5-9-28-10-12-29(13-11-28)34(30,31)26-18-14-19(32-3)25-21(24-18)33-15-16-6-4-7-17(22)20(16)23/h4,6-7,14H,5,8-13,15H2,1-3H3,(H,24,25,26).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide has a molecular weight of 516.64 g/mol, XLogP of 2.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[3-(dimethylamino)propyl]piperazine-1-sulfonamide is sourced from PubChem (CID 59558819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).