3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

C18H33N9O4S2 — CID 142520227

IUPAC3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESCC1CC/C(=C\Nc2ccc(S(=O)NCC(O)CN)c(S(N)(=O)=O)c2/C(N)=N/NN)C1CN
InChIInChI=1S/C18H33N9O4S2/c1-10-2-3-11(13(10)7-20)8-24-14-4-5-15(32(29)25-9-12(28)6-19)17(33(23,30)31)16(14)18(21)26-27-22/h4-5,8,10,12-13,24-25,27-28H,2-3,6-7,9,19-20,22H2,1H3,(H2,21,26)(H2,23,30,31)/b11-8+
InChIKeyLIRORIWHKBHLLF-DHZHZOJOSA-N
MW503.66 g/mol
LogP-2.35
Rot. Bonds11

About 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide

3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (PubChem CID 142520227) has the molecular formula C18H33N9O4S2 and a molecular weight of 503.66 g/mol. Its IUPAC name is 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.

Molecular Properties

Compound Name3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
PubChem CID142520227
Molecular FormulaC18H33N9O4S2
Molecular Weight503.66 g/mol
Exact Mass503.21
IUPAC Name3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide
SMILESCC1CC/C(=C\Nc2ccc(S(=O)NCC(O)CN)c(S(N)(=O)=O)c2/C(N)=N/NN)C1CN
InChIInChI=1S/C18H33N9O4S2/c1-10-2-3-11(13(10)7-20)8-24-14-4-5-15(32(29)25-9-12(28)6-19)17(33(23,30)31)16(14)18(21)26-27-22/h4-5,8,10,12-13,24-25,27-28H,2-3,6-7,9,19-20,22H2,1H3,(H2,21,26)(H2,23,30,31)/b11-8+
InChIKeyLIRORIWHKBHLLF-DHZHZOJOSA-N
XLogP-2.35
TPSA249.99 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 5-2.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The IUPAC name of 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide (CID 142520227) is 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide.
What is the SMILES notation for 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The canonical SMILES for 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is CC1CC/C(=C\Nc2ccc(S(=O)NCC(O)CN)c(S(N)(=O)=O)c2/C(N)=N/NN)C1CN.
What is the InChIKey of 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
The InChIKey is LIRORIWHKBHLLF-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H33N9O4S2/c1-10-2-3-11(13(10)7-20)8-24-14-4-5-15(32(29)25-9-12(28)6-19)17(33(23,30)31)16(14)18(21)26-27-22/h4-5,8,10,12-13,24-25,27-28H,2-3,6-7,9,19-20,22H2,1H3,(H2,21,26)(H2,23,30,31)/b11-8+.
What are the key properties of 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide?
3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide has a molecular weight of 503.66 g/mol, XLogP of -2.35, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-hydroxypropyl)sulfinamoyl-6-[[(E)-[2-(aminomethyl)-3-methylcyclopentylidene]methyl]amino]-N'-hydrazinyl-2-sulfamoylbenzenecarboximidamide is sourced from PubChem (CID 142520227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).