(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

C14H26N4O2S — CID 72934768

IUPAC(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCCn1cc(S(=O)(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)cn1
InChIInChI=1S/C14H26N4O2S/c1-6-17-8-12(7-15-17)21(19,20)18-9-13(11(2)3)14(10-18)16(4)5/h7-8,11,13-14H,6,9-10H2,1-5H3/t13-,14+/m1/s1
InChIKeyYDYVKLVYKAGAHU-KGLIPLIRSA-N
MW314.46 g/mol
LogP1.11
Rot. Bonds5

About (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 72934768) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
PubChem CID72934768
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC Name(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCCn1cc(S(=O)(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)cn1
InChIInChI=1S/C14H26N4O2S/c1-6-17-8-12(7-15-17)21(19,20)18-9-13(11(2)3)14(10-18)16(4)5/h7-8,11,13-14H,6,9-10H2,1-5H3/t13-,14+/m1/s1
InChIKeyYDYVKLVYKAGAHU-KGLIPLIRSA-N
XLogP1.11
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (CID 72934768) is (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is CCn1cc(S(=O)(=O)N2C[C@H](C(C)C)[C@@H](N(C)C)C2)cn1.
What is the InChIKey of (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The InChIKey is YDYVKLVYKAGAHU-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-6-17-8-12(7-15-17)21(19,20)18-9-13(11(2)3)14(10-18)16(4)5/h7-8,11,13-14H,6,9-10H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
(3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 314.46 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-ethylpyrazol-4-yl)sulfonyl-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 72934768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).