(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine

C13H22N4O3S — CID 90405855

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H]([C@@H]3CCCOC3)[C@@H](N)C2)c1
InChIInChI=1S/C13H22N4O3S/c1-16-7-13(15-9-16)21(18,19)17-5-11(12(14)6-17)10-3-2-4-20-8-10/h7,9-12H,2-6,8,14H2,1H3/t10-,11-,12+/m1/s1
InChIKeyWEPZSHVNABRXBW-UTUOFQBUSA-N
MW314.41 g/mol
LogP-0.21
Rot. Bonds3

About (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine (PubChem CID 90405855) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
PubChem CID90405855
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H]([C@@H]3CCCOC3)[C@@H](N)C2)c1
InChIInChI=1S/C13H22N4O3S/c1-16-7-13(15-9-16)21(18,19)17-5-11(12(14)6-17)10-3-2-4-20-8-10/h7,9-12H,2-6,8,14H2,1H3/t10-,11-,12+/m1/s1
InChIKeyWEPZSHVNABRXBW-UTUOFQBUSA-N
XLogP-0.21
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine (CID 90405855) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H]([C@@H]3CCCOC3)[C@@H](N)C2)c1.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The InChIKey is WEPZSHVNABRXBW-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-16-7-13(15-9-16)21(18,19)17-5-11(12(14)6-17)10-3-2-4-20-8-10/h7,9-12H,2-6,8,14H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine has a molecular weight of 314.41 g/mol, XLogP of -0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 90405855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).