N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol

C44H58N10O7S2 — CID 161479073

IUPACN-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol
SMILESCC/N=C(\NS(=O)(=O)c1ccc(CN)cc1)N1CC2(C=N1)CCCC2.CC/N=C(\NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CC2(C=N1)CCCC2.CCO
InChIInChI=1S/C25H27N5O4S.C17H25N5O2S.C2H6O/c1-2-26-24(30-17-25(16-27-30)13-5-6-14-25)28-35(33,34)19-11-9-18(10-12-19)15-29-22(31)20-7-3-4-8-21(20)23(29)32;1-2-19-16(22-13-17(12-20-22)9-3-4-10-17)21-25(23,24)15-7-5-14(11-18)6-8-15;1-2-3/h3-4,7-12,16H,2,5-6,13-15,17H2,1H3,(H,26,28);5-8,12H,2-4,9-11,13,18H2,1H3,(H,19,21);3H,2H2,1H3
InChIKeyWECMXQICRBECNM-UHFFFAOYSA-N
MW903.14 g/mol
LogP4.66
Rot. Bonds9

About N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol

N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol (PubChem CID 161479073) has the molecular formula C44H58N10O7S2 and a molecular weight of 903.14 g/mol. Its IUPAC name is N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol.

Molecular Properties

Compound NameN-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol
PubChem CID161479073
Molecular FormulaC44H58N10O7S2
Molecular Weight903.14 g/mol
Exact Mass902.39
IUPAC NameN-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol
SMILESCC/N=C(\NS(=O)(=O)c1ccc(CN)cc1)N1CC2(C=N1)CCCC2.CC/N=C(\NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CC2(C=N1)CCCC2.CCO
InChIInChI=1S/C25H27N5O4S.C17H25N5O2S.C2H6O/c1-2-26-24(30-17-25(16-27-30)13-5-6-14-25)28-35(33,34)19-11-9-18(10-12-19)15-29-22(31)20-7-3-4-8-21(20)23(29)32;1-2-19-16(22-13-17(12-20-22)9-3-4-10-17)21-25(23,24)15-7-5-14(11-18)6-8-15;1-2-3/h3-4,7-12,16H,2,5-6,13-15,17H2,1H3,(H,26,28);5-8,12H,2-4,9-11,13,18H2,1H3,(H,19,21);3H,2H2,1H3
InChIKeyWECMXQICRBECNM-UHFFFAOYSA-N
XLogP4.66
TPSA231.89 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.14
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol?
The IUPAC name of N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol (CID 161479073) is N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol.
What is the SMILES notation for N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol?
The canonical SMILES for N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol is CC/N=C(\NS(=O)(=O)c1ccc(CN)cc1)N1CC2(C=N1)CCCC2.CC/N=C(\NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1)N1CC2(C=N1)CCCC2.CCO.
What is the InChIKey of N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol?
The InChIKey is WECMXQICRBECNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S.C17H25N5O2S.C2H6O/c1-2-26-24(30-17-25(16-27-30)13-5-6-14-25)28-35(33,34)19-11-9-18(10-12-19)15-29-22(31)20-7-3-4-8-21(20)23(29)32;1-2-19-16(22-13-17(12-20-22)9-3-4-10-17)21-25(23,24)15-7-5-14(11-18)6-8-15;1-2-3/h3-4,7-12,16H,2,5-6,13-15,17H2,1H3,(H,26,28);5-8,12H,2-4,9-11,13,18H2,1H3,(H,19,21);3H,2H2,1H3.
What are the key properties of N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol?
N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol has a molecular weight of 903.14 g/mol, XLogP of 4.66, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(aminomethyl)phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;N-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]sulfonyl-N'-ethyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide;ethanol is sourced from PubChem (CID 161479073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).