(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine

C14H25N5O2S — CID 90435875

IUPAC(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine
SMILESCN1CCCCC1[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1N
InChIInChI=1S/C14H25N5O2S/c1-17-9-14(16-10-17)22(20,21)19-7-11(12(15)8-19)13-5-3-4-6-18(13)2/h9-13H,3-8,15H2,1-2H3/t11-,12-,13?/m0/s1
InChIKeyGYIHBOZPCVCJDD-VYAYZGMFSA-N
MW327.45 g/mol
LogP-0.15
Rot. Bonds3

About (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine

(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine (PubChem CID 90435875) has the molecular formula C14H25N5O2S and a molecular weight of 327.45 g/mol. Its IUPAC name is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine
PubChem CID90435875
Molecular FormulaC14H25N5O2S
Molecular Weight327.45 g/mol
Exact Mass327.17
IUPAC Name(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine
SMILESCN1CCCCC1[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1N
InChIInChI=1S/C14H25N5O2S/c1-17-9-14(16-10-17)22(20,21)19-7-11(12(15)8-19)13-5-3-4-6-18(13)2/h9-13H,3-8,15H2,1-2H3/t11-,12-,13?/m0/s1
InChIKeyGYIHBOZPCVCJDD-VYAYZGMFSA-N
XLogP-0.15
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 5-0.15
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-(1-methylpiperidin-2-yl)pyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine (CID 90435875) is (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine is CN1CCCCC1[C@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@@H]1N.
What is the InChIKey of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine?
The InChIKey is GYIHBOZPCVCJDD-VYAYZGMFSA-N. The full InChI is InChI=1S/C14H25N5O2S/c1-17-9-14(16-10-17)22(20,21)19-7-11(12(15)8-19)13-5-3-4-6-18(13)2/h9-13H,3-8,15H2,1-2H3/t11-,12-,13?/m0/s1.
What are the key properties of (3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine?
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-(1-methylpiperidin-2-yl)pyrrolidin-3-amine has a molecular weight of 327.45 g/mol, XLogP of -0.15, 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-(1-methylpiperidin-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 90435875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).