N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

C19H31IN4O2S — CID 111744947

IUPACN'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-21-18(23-14-12-19(15-23)10-3-2-4-11-19)22-13-9-16-5-7-17(8-6-16)26(20,24)25;/h5-8H,2-4,9-15H2,1H3,(H,21,22)(H2,20,24,25);1H
InChIKeyQIOQRKLCMWDPNY-UHFFFAOYSA-N
MW506.45 g/mol
LogP2.73
Rot. Bonds4

About N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide

N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (PubChem CID 111744947) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
PubChem CID111744947
Molecular FormulaC19H31IN4O2S
Molecular Weight506.45 g/mol
Exact Mass506.12
IUPAC NameN'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
SMILESC/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)N1CCC2(CCCCC2)C1.I
InChIInChI=1S/C19H30N4O2S.HI/c1-21-18(23-14-12-19(15-23)10-3-2-4-11-19)22-13-9-16-5-7-17(8-6-16)26(20,24)25;/h5-8H,2-4,9-15H2,1H3,(H,21,22)(H2,20,24,25);1H
InChIKeyQIOQRKLCMWDPNY-UHFFFAOYSA-N
XLogP2.73
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111733821
N'-methyl-N-[(4-sulfamoylphenyl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732826
N-[2-(4-methoxyphenyl)ethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733248
N',3,3-trimethyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738773
N-[3-(benzenesulfonyl)propyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732656
N-(3-benzylsulfonylpropyl)-N'-methyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745077
4-[[[C-(2-azaspiro[4.5]decan-2-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111744431
N'-methyl-N-[2-(3-methyl-4-pyridinyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 109406181
N'-methyl-4-phenoxy-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 109426393
N'-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111732622
N'-methyl-N-[2-(propan-2-ylsulfamoyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide
CID 119145354
N'-methyl-N-(2-piperidin-1-ylethyl)-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111745057

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide (CID 111744947) is N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(S(N)(=O)=O)cc1)N1CCC2(CCCCC2)C1.I.
What is the InChIKey of N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
The InChIKey is QIOQRKLCMWDPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S.HI/c1-21-18(23-14-12-19(15-23)10-3-2-4-11-19)22-13-9-16-5-7-17(8-6-16)26(20,24)25;/h5-8H,2-4,9-15H2,1H3,(H,21,22)(H2,20,24,25);1H.
What are the key properties of N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide?
N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-(4-sulfamoylphenyl)ethyl]-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111744947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).