N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide

C16H27N3O2S — CID 91922841

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C
InChIInChI=1S/C16H27N3O2S/c1-4-22(20,21)17-16-13-19(12-15(16)11-18(2)3)10-14-8-6-5-7-9-14/h5-9,15-17H,4,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyDNQIQVRCHVBFDD-HZPDHXFCSA-N
MW325.48 g/mol
LogP0.99
Rot. Bonds7

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 91922841) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID91922841
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C
InChIInChI=1S/C16H27N3O2S/c1-4-22(20,21)17-16-13-19(12-15(16)11-18(2)3)10-14-8-6-5-7-9-14/h5-9,15-17H,4,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyDNQIQVRCHVBFDD-HZPDHXFCSA-N
XLogP0.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide (CID 91922841) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is DNQIQVRCHVBFDD-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-4-22(20,21)17-16-13-19(12-15(16)11-18(2)3)10-14-8-6-5-7-9-14/h5-9,15-17H,4,10-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 325.48 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 91922841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).