N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide

C24H29F2N7O5S2 — CID 67051487

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCN(Cc3c(C)n(C)c(=O)n(C)c3=O)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C24H29F2N7O5S2/c1-15-17(22(34)31(3)24(35)30(15)2)13-32-8-10-33(11-9-32)40(36,37)29-19-12-20(38-4)28-23(27-19)39-14-16-6-5-7-18(25)21(16)26/h5-7,12H,8-11,13-14H2,1-4H3,(H,27,28,29)
InChIKeyDDEYZMKZEOULHI-UHFFFAOYSA-N
MW597.67 g/mol
LogP1.24
Rot. Bonds9

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide (PubChem CID 67051487) has the molecular formula C24H29F2N7O5S2 and a molecular weight of 597.67 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide
PubChem CID67051487
Molecular FormulaC24H29F2N7O5S2
Molecular Weight597.67 g/mol
Exact Mass597.16
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide
SMILESCOc1cc(NS(=O)(=O)N2CCN(Cc3c(C)n(C)c(=O)n(C)c3=O)CC2)nc(SCc2cccc(F)c2F)n1
InChIInChI=1S/C24H29F2N7O5S2/c1-15-17(22(34)31(3)24(35)30(15)2)13-32-8-10-33(11-9-32)40(36,37)29-19-12-20(38-4)28-23(27-19)39-14-16-6-5-7-18(25)21(16)26/h5-7,12H,8-11,13-14H2,1-4H3,(H,27,28,29)
InChIKeyDDEYZMKZEOULHI-UHFFFAOYSA-N
XLogP1.24
TPSA131.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide (CID 67051487) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide is COc1cc(NS(=O)(=O)N2CCN(Cc3c(C)n(C)c(=O)n(C)c3=O)CC2)nc(SCc2cccc(F)c2F)n1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide?
The InChIKey is DDEYZMKZEOULHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N7O5S2/c1-15-17(22(34)31(3)24(35)30(15)2)13-32-8-10-33(11-9-32)40(36,37)29-19-12-20(38-4)28-23(27-19)39-14-16-6-5-7-18(25)21(16)26/h5-7,12H,8-11,13-14H2,1-4H3,(H,27,28,29).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide has a molecular weight of 597.67 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methyl]piperazine-1-sulfonamide is sourced from PubChem (CID 67051487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).