1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide

C21H36N4O3S — CID 130208932

IUPAC1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
SMILESCC(=O)N1CC(S(=O)(=O)N[C@H]2CC3=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N3C2)C1
InChIInChI=1S/C21H36N4O3S/c1-13-18(20(3,4)5)17-9-15(10-25(17)19(22-13)21(6,7)8)23-29(27,28)16-11-24(12-16)14(2)26/h13,15-16,23H,9-12H2,1-8H3/t13-,15-/m0/s1
InChIKeyKJUODDSIRJDBSI-ZFWWWQNUSA-N
MW424.61 g/mol
LogP2.36
Rot. Bonds3

About 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide

1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide (PubChem CID 130208932) has the molecular formula C21H36N4O3S and a molecular weight of 424.61 g/mol. Its IUPAC name is 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide.

Molecular Properties

Compound Name1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
PubChem CID130208932
Molecular FormulaC21H36N4O3S
Molecular Weight424.61 g/mol
Exact Mass424.25
IUPAC Name1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide
SMILESCC(=O)N1CC(S(=O)(=O)N[C@H]2CC3=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N3C2)C1
InChIInChI=1S/C21H36N4O3S/c1-13-18(20(3,4)5)17-9-15(10-25(17)19(22-13)21(6,7)8)23-29(27,28)16-11-24(12-16)14(2)26/h13,15-16,23H,9-12H2,1-8H3/t13-,15-/m0/s1
InChIKeyKJUODDSIRJDBSI-ZFWWWQNUSA-N
XLogP2.36
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.61
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide?
The IUPAC name of 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide (CID 130208932) is 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide.
What is the SMILES notation for 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide?
The canonical SMILES for 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide is CC(=O)N1CC(S(=O)(=O)N[C@H]2CC3=C(C(C)(C)C)[C@H](C)N=C(C(C)(C)C)N3C2)C1.
What is the InChIKey of 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide?
The InChIKey is KJUODDSIRJDBSI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H36N4O3S/c1-13-18(20(3,4)5)17-9-15(10-25(17)19(22-13)21(6,7)8)23-29(27,28)16-11-24(12-16)14(2)26/h13,15-16,23H,9-12H2,1-8H3/t13-,15-/m0/s1.
What are the key properties of 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide?
1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide has a molecular weight of 424.61 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(3S,6S)-1,4-ditert-butyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]azetidine-3-sulfonamide is sourced from PubChem (CID 130208932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).