N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide

C16H29N3O2S — CID 130218818

IUPACN-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide
SMILESCCC1=C2C[C@H](NS(=O)(=O)CC)CN2C(C(C)(C)C)=N[C@H]1C
InChIInChI=1S/C16H29N3O2S/c1-7-13-11(3)17-15(16(4,5)6)19-10-12(9-14(13)19)18-22(20,21)8-2/h11-12,18H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyDGJFHFBBPCOCTI-RYUDHWBXSA-N
MW327.49 g/mol
LogP2.51
Rot. Bonds4

About N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide

N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide (PubChem CID 130218818) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide
PubChem CID130218818
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC NameN-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide
SMILESCCC1=C2C[C@H](NS(=O)(=O)CC)CN2C(C(C)(C)C)=N[C@H]1C
InChIInChI=1S/C16H29N3O2S/c1-7-13-11(3)17-15(16(4,5)6)19-10-12(9-14(13)19)18-22(20,21)8-2/h11-12,18H,7-10H2,1-6H3/t11-,12-/m0/s1
InChIKeyDGJFHFBBPCOCTI-RYUDHWBXSA-N
XLogP2.51
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide?
The IUPAC name of N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide (CID 130218818) is N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide is CCC1=C2C[C@H](NS(=O)(=O)CC)CN2C(C(C)(C)C)=N[C@H]1C.
What is the InChIKey of N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide?
The InChIKey is DGJFHFBBPCOCTI-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-7-13-11(3)17-15(16(4,5)6)19-10-12(9-14(13)19)18-22(20,21)8-2/h11-12,18H,7-10H2,1-6H3/t11-,12-/m0/s1.
What are the key properties of N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide?
N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide has a molecular weight of 327.49 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-1-tert-butyl-4-ethyl-3-methyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]ethanesulfonamide is sourced from PubChem (CID 130218818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).