4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide

C27H43N5O6S — CID 139639042

IUPAC4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(OC(C)(C)C(O)CN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C27H43N5O6S/c1-8-28-39(36,37)22-11-9-21(10-12-22)38-27(6,7)23(33)18-29-13-15-30(16-14-29)24-17-25(34)32(20(4)5)26(35)31(24)19(2)3/h9-12,17,19-20,23,28,33H,8,13-16,18H2,1-7H3
InChIKeyZNXVRCMLMSBJRA-UHFFFAOYSA-N
MW565.74 g/mol
LogP1.81
Rot. Bonds11

About 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide

4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide (PubChem CID 139639042) has the molecular formula C27H43N5O6S and a molecular weight of 565.74 g/mol. Its IUPAC name is 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide
PubChem CID139639042
Molecular FormulaC27H43N5O6S
Molecular Weight565.74 g/mol
Exact Mass565.29
IUPAC Name4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(OC(C)(C)C(O)CN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1
InChIInChI=1S/C27H43N5O6S/c1-8-28-39(36,37)22-11-9-21(10-12-22)38-27(6,7)23(33)18-29-13-15-30(16-14-29)24-17-25(34)32(20(4)5)26(35)31(24)19(2)3/h9-12,17,19-20,23,28,33H,8,13-16,18H2,1-7H3
InChIKeyZNXVRCMLMSBJRA-UHFFFAOYSA-N
XLogP1.81
TPSA126.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide with MolForge

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Related Compounds

4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxy-N-pentylbenzenesulfonamide
CID 139639148
N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]methanesulfonamide
CID 139639086
3-methyl-1-piperazin-1-yl-3-(4-propylsulfonylphenoxy)butan-2-ol
CID 139639260
N-[4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methylbutan-2-yl]oxyphenyl]heptanamide
CID 139639021
4-[4-[4-(2,6-dioxo-3-propylpyrimidin-4-yl)piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxybenzonitrile
CID 139639233
4-[3-hydroxy-2-methyl-4-[4-(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 139638987
N-tert-butyl-4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinamide
CID 139639253
3-methyl-3-(4-nitrophenoxy)-1-piperazin-1-ylbutan-2-ol
CID 139638534
N-ethyl-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 115966637
4-ethoxy-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47062275
methyl 4-(3-hydroxy-2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzenesulfinate
CID 139638744
2-[3-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]propoxy]benzonitrile
CID 19011886

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide (CID 139639042) is 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(OC(C)(C)C(O)CN2CCN(c3cc(=O)n(C(C)C)c(=O)n3C(C)C)CC2)cc1.
What is the InChIKey of 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide?
The InChIKey is ZNXVRCMLMSBJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N5O6S/c1-8-28-39(36,37)22-11-9-21(10-12-22)38-27(6,7)23(33)18-29-13-15-30(16-14-29)24-17-25(34)32(20(4)5)26(35)31(24)19(2)3/h9-12,17,19-20,23,28,33H,8,13-16,18H2,1-7H3.
What are the key properties of 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide?
4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide has a molecular weight of 565.74 g/mol, XLogP of 1.81, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2,6-dioxo-1,3-di(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl]-3-hydroxy-2-methylbutan-2-yl]oxy-N-ethylbenzenesulfonamide is sourced from PubChem (CID 139639042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).