N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide

C12H21N3O2S2 — CID 90619625

IUPACN-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC1CCCN1c1nccs1
InChIInChI=1S/C12H21N3O2S2/c1-2-3-9-19(16,17)14-10-11-5-4-7-15(11)12-13-6-8-18-12/h6,8,11,14H,2-5,7,9-10H2,1H3
InChIKeyALPQFYYJVBLCJU-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.83
Rot. Bonds7

About N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide

N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide (PubChem CID 90619625) has the molecular formula C12H21N3O2S2 and a molecular weight of 303.45 g/mol. Its IUPAC name is N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide
PubChem CID90619625
Molecular FormulaC12H21N3O2S2
Molecular Weight303.45 g/mol
Exact Mass303.11
IUPAC NameN-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCC1CCCN1c1nccs1
InChIInChI=1S/C12H21N3O2S2/c1-2-3-9-19(16,17)14-10-11-5-4-7-15(11)12-13-6-8-18-12/h6,8,11,14H,2-5,7,9-10H2,1H3
InChIKeyALPQFYYJVBLCJU-UHFFFAOYSA-N
XLogP1.83
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide?
The IUPAC name of N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide (CID 90619625) is N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide?
The canonical SMILES for N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCC1CCCN1c1nccs1.
What is the InChIKey of N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide?
The InChIKey is ALPQFYYJVBLCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S2/c1-2-3-9-19(16,17)14-10-11-5-4-7-15(11)12-13-6-8-18-12/h6,8,11,14H,2-5,7,9-10H2,1H3.
What are the key properties of N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide?
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide has a molecular weight of 303.45 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 90619625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).