cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid

C15H22N2O3S — CID 174962562

IUPACcyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid
SMILESO=S(=O)(O)N(CC1CCC1)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C15H22N2O3S/c18-21(19,20)17(11-12-2-1-3-12)15-6-4-13(5-7-15)14-8-9-16-10-14/h4-7,12,14,16H,1-3,8-11H2,(H,18,19,20)
InChIKeyQGYFLCMAVIXUNW-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.17
Rot. Bonds5

About cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid

cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid (PubChem CID 174962562) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid.

Molecular Properties

Compound Namecyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid
PubChem CID174962562
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namecyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid
SMILESO=S(=O)(O)N(CC1CCC1)c1ccc(C2CCNC2)cc1
InChIInChI=1S/C15H22N2O3S/c18-21(19,20)17(11-12-2-1-3-12)15-6-4-13(5-7-15)14-8-9-16-10-14/h4-7,12,14,16H,1-3,8-11H2,(H,18,19,20)
InChIKeyQGYFLCMAVIXUNW-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-(pyrrolidin-3-yl)aniline
CID 55269088
N-{2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl}methanesulfonamide
CID 20962691
3-Fluoro-1-(4-pyrrolidin-3-ylphenyl)pyrrolidine
CID 68050035
4-Fluoro-1-(4-pyrrolidin-3-ylphenyl)piperidine
CID 68050795
2-fluoro-N,N-dimethyl-4-(pyrrolidin-3-yl)aniline
CID 117297873
1-Fluoro-3-(4-pyrrolidin-1-ylphenyl)pentan-2-amine
CID 134316630
1-[4-(Azetidin-3-yl)phenyl]-3-(trifluoromethyl)pyrrolidine
CID 162746143
1-[4-(Azetidin-3-yl)phenyl]-3-fluoropyrrolidine
CID 175975320
(4-Isopropylphenyl)propylamine
CID 28449619
N-[4-(aminomethyl)-2-fluorophenyl]pyrrolidine-1-sulfonamide
CID 81651104
N-(2-fluoroethyl)-4-pyrrolidin-3-ylaniline
CID 84676264
N-(2-fluoroethyl)-3-pyrrolidin-3-ylaniline
CID 84676265

Frequently Asked Questions

What is the IUPAC name of cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid?
The IUPAC name of cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid (CID 174962562) is cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid.
What is the SMILES notation for cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid?
The canonical SMILES for cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid is O=S(=O)(O)N(CC1CCC1)c1ccc(C2CCNC2)cc1.
What is the InChIKey of cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid?
The InChIKey is QGYFLCMAVIXUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c18-21(19,20)17(11-12-2-1-3-12)15-6-4-13(5-7-15)14-8-9-16-10-14/h4-7,12,14,16H,1-3,8-11H2,(H,18,19,20).
What are the key properties of cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid?
cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid has a molecular weight of 310.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutylmethyl-(4-pyrrolidin-3-ylphenyl)sulfamic acid is sourced from PubChem (CID 174962562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).