(3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide

C18H31N5O3S — CID 129336698

IUPAC(3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)[C@@H]1CCN(c2nccc(N[C@H]3CCCO[C@@H]3C(C)C)n2)C1
InChIInChI=1S/C18H31N5O3S/c1-4-20-27(24,25)14-8-10-23(12-14)18-19-9-7-16(22-18)21-15-6-5-11-26-17(15)13(2)3/h7,9,13-15,17,20H,4-6,8,10-12H2,1-3H3,(H,19,21,22)/t14-,15+,17-/m1/s1
InChIKeyKQDPLZBRLLHSRJ-HLLBOEOZSA-N
MW397.55 g/mol
LogP1.61
Rot. Bonds7

About (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide

(3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide (PubChem CID 129336698) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide.

Molecular Properties

Compound Name(3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide
PubChem CID129336698
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name(3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)[C@@H]1CCN(c2nccc(N[C@H]3CCCO[C@@H]3C(C)C)n2)C1
InChIInChI=1S/C18H31N5O3S/c1-4-20-27(24,25)14-8-10-23(12-14)18-19-9-7-16(22-18)21-15-6-5-11-26-17(15)13(2)3/h7,9,13-15,17,20H,4-6,8,10-12H2,1-3H3,(H,19,21,22)/t14-,15+,17-/m1/s1
InChIKeyKQDPLZBRLLHSRJ-HLLBOEOZSA-N
XLogP1.61
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide?
The IUPAC name of (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide (CID 129336698) is (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide.
What is the SMILES notation for (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide?
The canonical SMILES for (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide is CCNS(=O)(=O)[C@@H]1CCN(c2nccc(N[C@H]3CCCO[C@@H]3C(C)C)n2)C1.
What is the InChIKey of (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide?
The InChIKey is KQDPLZBRLLHSRJ-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-4-20-27(24,25)14-8-10-23(12-14)18-19-9-7-16(22-18)21-15-6-5-11-26-17(15)13(2)3/h7,9,13-15,17,20H,4-6,8,10-12H2,1-3H3,(H,19,21,22)/t14-,15+,17-/m1/s1.
What are the key properties of (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide?
(3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide has a molecular weight of 397.55 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-ethyl-1-[4-[[(2R,3S)-2-propan-2-yloxan-3-yl]amino]pyrimidin-2-yl]pyrrolidine-3-sulfonamide is sourced from PubChem (CID 129336698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).