N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide

C18H31N5O3S — CID 128992804

IUPACN-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(c2cc(NC3CCCOC3C(C)C)ncn2)C1
InChIInChI=1S/C18H31N5O3S/c1-4-21-27(24,25)14-7-8-23(11-14)17-10-16(19-12-20-17)22-15-6-5-9-26-18(15)13(2)3/h10,12-15,18,21H,4-9,11H2,1-3H3,(H,19,20,22)
InChIKeyLLRQPVDOVNHTFU-UHFFFAOYSA-N
MW397.55 g/mol
LogP1.61
Rot. Bonds7

About N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide

N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide (PubChem CID 128992804) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide.

Molecular Properties

Compound NameN-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide
PubChem CID128992804
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC NameN-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide
SMILESCCNS(=O)(=O)C1CCN(c2cc(NC3CCCOC3C(C)C)ncn2)C1
InChIInChI=1S/C18H31N5O3S/c1-4-21-27(24,25)14-7-8-23(11-14)17-10-16(19-12-20-17)22-15-6-5-9-26-18(15)13(2)3/h10,12-15,18,21H,4-9,11H2,1-3H3,(H,19,20,22)
InChIKeyLLRQPVDOVNHTFU-UHFFFAOYSA-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 N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide?
The IUPAC name of N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide (CID 128992804) is N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide.
What is the SMILES notation for N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide?
The canonical SMILES for N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide is CCNS(=O)(=O)C1CCN(c2cc(NC3CCCOC3C(C)C)ncn2)C1.
What is the InChIKey of N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide?
The InChIKey is LLRQPVDOVNHTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-4-21-27(24,25)14-7-8-23(11-14)17-10-16(19-12-20-17)22-15-6-5-9-26-18(15)13(2)3/h10,12-15,18,21H,4-9,11H2,1-3H3,(H,19,20,22).
What are the key properties of N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide?
N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-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 N-ethyl-1-[6-[(2-propan-2-yloxan-3-yl)amino]pyrimidin-4-yl]pyrrolidine-3-sulfonamide is sourced from PubChem (CID 128992804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).