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

C14H29N3O3S — CID 91923054

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C14H29N3O3S/c1-4-21(18,19)15-14-11-17(10-12(14)9-16(2)3)13-5-7-20-8-6-13/h12-15H,4-11H2,1-3H3/t12-,14-/m1/s1
InChIKeyUCZUDUCJGULLKW-TZMCWYRMSA-N
MW319.47 g/mol
LogP-0.03
Rot. Bonds6

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 91923054) has the molecular formula C14H29N3O3S and a molecular weight of 319.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide
PubChem CID91923054
Molecular FormulaC14H29N3O3S
Molecular Weight319.47 g/mol
Exact Mass319.19
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C14H29N3O3S/c1-4-21(18,19)15-14-11-17(10-12(14)9-16(2)3)13-5-7-20-8-6-13/h12-15H,4-11H2,1-3H3/t12-,14-/m1/s1
InChIKeyUCZUDUCJGULLKW-TZMCWYRMSA-N
XLogP-0.03
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 91923058
CID 91923058
CID 71871888
CID 71871888
CID 72003186
CID 72003186
CID 127458683
CID 127458683
CID 56803800
CID 56803800
CID 71871886
CID 71871886
CID 72121817
CID 72121817
CID 43208067
CID 43208067
CID 43748003
CID 43748003
CID 54972383
CID 54972383
CID 55139077
CID 55139077
CID 55167517
CID 55167517

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide (CID 91923054) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is UCZUDUCJGULLKW-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H29N3O3S/c1-4-21(18,19)15-14-11-17(10-12(14)9-16(2)3)13-5-7-20-8-6-13/h12-15H,4-11H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 319.47 g/mol, XLogP of -0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 91923054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).