methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate

C11H17N5O4S — CID 114467482

IUPACmethyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate
SMILES[H]/N=C(\N)CCN(Cc1cccnc1)S(=O)(=O)NC(=O)OC
InChIInChI=1S/C11H17N5O4S/c1-20-11(17)15-21(18,19)16(6-4-10(12)13)8-9-3-2-5-14-7-9/h2-3,5,7H,4,6,8H2,1H3,(H3,12,13)(H,15,17)
InChIKeyCZONEIKEEHREEU-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.19
Rot. Bonds7

About methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate

methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate (PubChem CID 114467482) has the molecular formula C11H17N5O4S and a molecular weight of 315.35 g/mol. Its IUPAC name is methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate
PubChem CID114467482
Molecular FormulaC11H17N5O4S
Molecular Weight315.35 g/mol
Exact Mass315.10
IUPAC Namemethyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate
SMILES[H]/N=C(\N)CCN(Cc1cccnc1)S(=O)(=O)NC(=O)OC
InChIInChI=1S/C11H17N5O4S/c1-20-11(17)15-21(18,19)16(6-4-10(12)13)8-9-3-2-5-14-7-9/h2-3,5,7H,4,6,8H2,1H3,(H3,12,13)(H,15,17)
InChIKeyCZONEIKEEHREEU-UHFFFAOYSA-N
XLogP-0.19
TPSA138.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2,4-Oxadiazol-5(2H)-one, 3-(3-pyridinyl)-
CID 135456618
Diethyl (pyridin-3-ylmethylene)dicarbamate
CID 261476
tert-Butyl (pyridin-3-ylmethyl)carbamate
CID 13948280
Methyl 2-(pyridin-3-ylmethylene)hydrazinecarboxylate
CID 6861885
1-Butyl-3-methylpyridin-1-ium methyl sulfate
CID 57355794
tert-butyl N-(3-aminopropyl)-N-[(pyridin-3-yl)methyl]carbamate
CID 28374658
(z)-N'-methoxypyridine-3-carboximidamide
CID 82467799
N-methyl-N-[methyl(pyridin-3-ylmethyl)sulfamoyl]propan-2-amine
CID 45822256
3-[[Bis(2-methoxyethyl)sulfamoylamino]methyl]pyridine
CID 47023151
[(E)-[amino(pyridin-3-yl)methylidene]amino] acetate
CID 9604629
3-Pyridylamidoxime, O-acetyl-
CID 5463097
Methyl [2-(pyridin-4-yl)ethyl]carbamate
CID 5305116

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate?
The IUPAC name of methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate (CID 114467482) is methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate.
What is the SMILES notation for methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate?
The canonical SMILES for methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate is [H]/N=C(\N)CCN(Cc1cccnc1)S(=O)(=O)NC(=O)OC.
What is the InChIKey of methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate?
The InChIKey is CZONEIKEEHREEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4S/c1-20-11(17)15-21(18,19)16(6-4-10(12)13)8-9-3-2-5-14-7-9/h2-3,5,7H,4,6,8H2,1H3,(H3,12,13)(H,15,17).
What are the key properties of methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate?
methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate has a molecular weight of 315.35 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-amino-3-iminopropyl)-(pyridin-3-ylmethyl)sulfamoyl]carbamate is sourced from PubChem (CID 114467482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).