N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide

C17H27N5O2S — CID 58158665

IUPACN-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1cccc(CN)c1)N1CC2(CCCC2)CN1
InChIInChI=1S/C17H27N5O2S/c1-2-19-16(22-13-17(12-20-22)8-3-4-9-17)21-25(23,24)15-7-5-6-14(10-15)11-18/h5-7,10,20H,2-4,8-9,11-13,18H2,1H3,(H,19,21)
InChIKeyOYXWXHKKTNBFQV-UHFFFAOYSA-N
MW365.50 g/mol
LogP1.18
Rot. Bonds4

About N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide

N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide (PubChem CID 58158665) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide
PubChem CID58158665
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC NameN-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide
SMILESCC/N=C(\NS(=O)(=O)c1cccc(CN)c1)N1CC2(CCCC2)CN1
InChIInChI=1S/C17H27N5O2S/c1-2-19-16(22-13-17(12-20-22)8-3-4-9-17)21-25(23,24)15-7-5-6-14(10-15)11-18/h5-7,10,20H,2-4,8-9,11-13,18H2,1H3,(H,19,21)
InChIKeyOYXWXHKKTNBFQV-UHFFFAOYSA-N
XLogP1.18
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide?
The IUPAC name of N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide (CID 58158665) is N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide?
The canonical SMILES for N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide is CC/N=C(\NS(=O)(=O)c1cccc(CN)c1)N1CC2(CCCC2)CN1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide?
The InChIKey is OYXWXHKKTNBFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-2-19-16(22-13-17(12-20-22)8-3-4-9-17)21-25(23,24)15-7-5-6-14(10-15)11-18/h5-7,10,20H,2-4,8-9,11-13,18H2,1H3,(H,19,21).
What are the key properties of N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide?
N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide has a molecular weight of 365.50 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]nonane-3-carboximidamide is sourced from PubChem (CID 58158665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).