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

C16H33N3O3S — CID 91923058

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C16H33N3O3S/c1-4-5-10-23(20,21)17-16-13-19(12-14(16)11-18(2)3)15-6-8-22-9-7-15/h14-17H,4-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyNYYOCSGBNQMASZ-GDBMZVCRSA-N
MW347.53 g/mol
LogP0.75
Rot. Bonds8

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide (PubChem CID 91923058) has the molecular formula C16H33N3O3S and a molecular weight of 347.53 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide
PubChem CID91923058
Molecular FormulaC16H33N3O3S
Molecular Weight347.53 g/mol
Exact Mass347.22
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)N[C@@H]1CN(C2CCOCC2)C[C@H]1CN(C)C
InChIInChI=1S/C16H33N3O3S/c1-4-5-10-23(20,21)17-16-13-19(12-14(16)11-18(2)3)15-6-8-22-9-7-15/h14-17H,4-13H2,1-3H3/t14-,16-/m1/s1
InChIKeyNYYOCSGBNQMASZ-GDBMZVCRSA-N
XLogP0.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-1-ethanesulfonamide
CID 91923054
N-(4-methyl-1-propan-2-ylpyrrolidin-3-yl)oxolane-3-sulfonamide
CID 71871888
N-(1-cyclopropyl-4-methylpyrrolidin-3-yl)-1-(oxan-4-yl)methanesulfonamide
CID 127458683
3-Methyl-4-[[methyl(oxan-4-yl)sulfamoyl]amino]-1-propan-2-ylpyrrolidine
CID 71871886
N-(1,4-dimethylpyrrolidin-3-yl)-2-methoxyethanesulfonamide
CID 72121817
N-propyl-N-pyrrolidin-3-yloxane-4-sulfonamide
CID 55139077
N-methyl-1-[1-(oxan-4-ylsulfonyl)pyrrolidin-3-yl]methanamine
CID 55167517
N-pyrrolidin-3-yloxane-4-sulfonamide
CID 62049739
N-methyl-N-pyrrolidin-3-yloxane-4-sulfonamide
CID 62049935
N-ethyl-N-pyrrolidin-3-yloxane-4-sulfonamide
CID 62050114
[1-(Oxan-4-ylsulfonyl)pyrrolidin-3-yl]methanamine
CID 62061454
1-(Oxan-4-ylsulfonyl)pyrrolidin-3-amine
CID 62068599

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide (CID 91923058) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide is CCCCS(=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]butane-1-sulfonamide?
The InChIKey is NYYOCSGBNQMASZ-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H33N3O3S/c1-4-5-10-23(20,21)17-16-13-19(12-14(16)11-18(2)3)15-6-8-22-9-7-15/h14-17H,4-13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]butane-1-sulfonamide has a molecular weight of 347.53 g/mol, XLogP of 0.75, 8 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]butane-1-sulfonamide is sourced from PubChem (CID 91923058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).