3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide

C18H30N4O2S — CID 70646051

IUPAC3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(NCCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H30N4O2S/c1-18(2,3)14-5-7-16(8-6-14)25(23,24)12-4-10-21-15-9-11-22(13-15)17(19)20/h5-8,15,21H,4,9-13H2,1-3H3,(H3,19,20)
InChIKeyXURCAVHIKZSIFI-UHFFFAOYSA-N
MW366.53 g/mol
LogP1.71
Rot. Bonds6

About 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide

3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide (PubChem CID 70646051) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide
PubChem CID70646051
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC(NCCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H30N4O2S/c1-18(2,3)14-5-7-16(8-6-14)25(23,24)12-4-10-21-15-9-11-22(13-15)17(19)20/h5-8,15,21H,4,9-13H2,1-3H3,(H3,19,20)
InChIKeyXURCAVHIKZSIFI-UHFFFAOYSA-N
XLogP1.71
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111614257
1-Ethyl-2-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111614258
2-Methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111614752
2-Methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111614753
1-[2-(4-Tert-butylphenyl)sulfonylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 112099299
1-[2-(4-Tert-butylphenyl)sulfonylethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 112099300
1-[2-(4-Tert-butylphenyl)sulfonylethyl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methylguanidine
CID 112099464
2-[4-(3-Butyl-4-ethyl-2-iminoimidazolidin-1-yl)sulfonylphenyl]ethanamine
CID 20542268
N-[3-(4-tert-butylphenyl)sulfonylpropyl]piperidin-3-amine
CID 70646047
N-[3-(4-tert-butylphenyl)sulfonylpropyl]pyrrolidin-3-amine
CID 70646065
3-[3-(4-Ethylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide
CID 70653753
N-[3-(4-methylphenyl)sulfonylpropyl]pyrrolidin-3-amine
CID 118527413

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide (CID 70646051) is 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC(NCCCS(=O)(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide?
The InChIKey is XURCAVHIKZSIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-18(2,3)14-5-7-16(8-6-14)25(23,24)12-4-10-21-15-9-11-22(13-15)17(19)20/h5-8,15,21H,4,9-13H2,1-3H3,(H3,19,20).
What are the key properties of 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide?
3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide has a molecular weight of 366.53 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-tert-butylphenyl)sulfonylpropylamino]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 70646051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).