N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide

C16H28N4O2S — CID 91922913

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H]1CN(Cc2cccnc2)C[C@H]1CN(C)C
InChIInChI=1S/C16H28N4O2S/c1-4-8-23(21,22)18-16-13-20(12-15(16)11-19(2)3)10-14-6-5-7-17-9-14/h5-7,9,15-16,18H,4,8,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyFQIUEKJLCPGKJI-HZPDHXFCSA-N
MW340.49 g/mol
LogP0.77
Rot. Bonds8

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide (PubChem CID 91922913) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide
PubChem CID91922913
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)N[C@@H]1CN(Cc2cccnc2)C[C@H]1CN(C)C
InChIInChI=1S/C16H28N4O2S/c1-4-8-23(21,22)18-16-13-20(12-15(16)11-19(2)3)10-14-6-5-7-17-9-14/h5-7,9,15-16,18H,4,8,10-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyFQIUEKJLCPGKJI-HZPDHXFCSA-N
XLogP0.77
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxypropanamide
CID 91922899
N-[4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-2-ethoxybenzamide
CID 171142016
1-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-[(4-methoxyphenyl)methyl]urea
CID 91922912
N,N-dimethyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 56895117
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-3-methoxy-2-methylbenzamide
CID 91922904
2-methylsulfanyl-N-[(3S,4R)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 133130373
N-[(3S,4R)-1-(2-methylsulfonylethyl)-4-propylpyrrolidin-3-yl]-2-pyridin-3-ylacetamide
CID 133114350
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 91910962
1-butylsulfonyl-4-(pyridin-3-ylmethyl)piperazine
CID 110709141
1-phenyl-N-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methanesulfonamide
CID 125441693
3-[(3-tert-butylazetidin-1-yl)methyl]pyridine
CID 164785326
3-ethyl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 114510870

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide (CID 91922913) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide is CCCS(=O)(=O)N[C@@H]1CN(Cc2cccnc2)C[C@H]1CN(C)C.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide?
The InChIKey is FQIUEKJLCPGKJI-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-4-8-23(21,22)18-16-13-20(12-15(16)11-19(2)3)10-14-6-5-7-17-9-14/h5-7,9,15-16,18H,4,8,10-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide has a molecular weight of 340.49 g/mol, XLogP of 0.77, 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-(pyridin-3-ylmethyl)pyrrolidin-3-yl]propane-1-sulfonamide is sourced from PubChem (CID 91922913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).