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

C13H22N4O3S — CID 90405862

IUPAC(3S,4R)-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-GRYCIOLGSA-N
MW314.41 g/mol
LogP-0.21
Rot. Bonds3

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

(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine (PubChem CID 90405862) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine
PubChem CID90405862
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(3S,4R)-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-GRYCIOLGSA-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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Related Compounds

2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 71861370
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CID 97369174
3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 119984050
(3S,4R)-N-(3-chlorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-(oxolan-3-yl)pyrrolidin-3-amine
CID 90405334
4-(3-ethylsulfonylazetidin-1-yl)sulfonyl-1-methylimidazole
CID 121164701
(4S)-1-(1-methylimidazol-4-yl)sulfonylazepan-4-amine
CID 95715901
[(3R,4R)-4-(1,3-dioxan-2-yl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamic acid
CID 90404546
1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 62916956
N-(furan-2-ylmethyl)-N-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 131643858
methyl 1-(1-methylimidazol-4-yl)sulfonylazetidine-3-carboxylate
CID 166939431
[1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-yl]methanamine
CID 62374632
N-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714982

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine (CID 90405862) is (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-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 (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
The InChIKey is WEPZSHVNABRXBW-GRYCIOLGSA-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 (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine?
(3S,4R)-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 (3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-[(3S)-oxan-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 90405862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).