3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide

C23H41N3O3S — CID 130208736

IUPAC3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(NS(=O)(=O)C3CC(O)C3)CN12
InChIInChI=1S/C23H41N3O3S/c1-21(2,3)18-17-10-14(25-30(28,29)16-11-15(27)12-16)13-26(17)20(23(7,8)9)24-19(18)22(4,5)6/h14-16,19,25,27H,10-13H2,1-9H3
InChIKeySSNGTMKMJVYCSL-UHFFFAOYSA-N
MW439.67 g/mol
LogP3.68
Rot. Bonds3

About 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide

3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide (PubChem CID 130208736) has the molecular formula C23H41N3O3S and a molecular weight of 439.67 g/mol. Its IUPAC name is 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide.

Molecular Properties

Compound Name3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide
PubChem CID130208736
Molecular FormulaC23H41N3O3S
Molecular Weight439.67 g/mol
Exact Mass439.29
IUPAC Name3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide
SMILESCC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(NS(=O)(=O)C3CC(O)C3)CN12
InChIInChI=1S/C23H41N3O3S/c1-21(2,3)18-17-10-14(25-30(28,29)16-11-15(27)12-16)13-26(17)20(23(7,8)9)24-19(18)22(4,5)6/h14-16,19,25,27H,10-13H2,1-9H3
InChIKeySSNGTMKMJVYCSL-UHFFFAOYSA-N
XLogP3.68
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.67
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide?
The IUPAC name of 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide (CID 130208736) is 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide.
What is the SMILES notation for 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide?
The canonical SMILES for 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide is CC(C)(C)C1=NC(C(C)(C)C)C(C(C)(C)C)=C2CC(NS(=O)(=O)C3CC(O)C3)CN12.
What is the InChIKey of 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide?
The InChIKey is SSNGTMKMJVYCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O3S/c1-21(2,3)18-17-10-14(25-30(28,29)16-11-15(27)12-16)13-26(17)20(23(7,8)9)24-19(18)22(4,5)6/h14-16,19,25,27H,10-13H2,1-9H3.
What are the key properties of 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide?
3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide has a molecular weight of 439.67 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(1,3,4-tritert-butyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl)cyclobutane-1-sulfonamide is sourced from PubChem (CID 130208736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).