N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide

C12H21N5O3S — CID 77021112

IUPACN'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide
SMILESCc1ncc(S(=O)(=O)NC2(C(N)=NO)CCCCCC2)[nH]1
InChIInChI=1S/C12H21N5O3S/c1-9-14-8-10(15-9)21(19,20)17-12(11(13)16-18)6-4-2-3-5-7-12/h8,17-18H,2-7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyLHGMGPAGQRJYSO-UHFFFAOYSA-N
MW315.40 g/mol
LogP0.84
Rot. Bonds4

About N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide

N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide (PubChem CID 77021112) has the molecular formula C12H21N5O3S and a molecular weight of 315.40 g/mol. Its IUPAC name is N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide
PubChem CID77021112
Molecular FormulaC12H21N5O3S
Molecular Weight315.40 g/mol
Exact Mass315.14
IUPAC NameN'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide
SMILESCc1ncc(S(=O)(=O)NC2(C(N)=NO)CCCCCC2)[nH]1
InChIInChI=1S/C12H21N5O3S/c1-9-14-8-10(15-9)21(19,20)17-12(11(13)16-18)6-4-2-3-5-7-12/h8,17-18H,2-7H2,1H3,(H2,13,16)(H,14,15)
InChIKeyLHGMGPAGQRJYSO-UHFFFAOYSA-N
XLogP0.84
TPSA133.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide?
The IUPAC name of N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide (CID 77021112) is N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide?
The canonical SMILES for N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide is Cc1ncc(S(=O)(=O)NC2(C(N)=NO)CCCCCC2)[nH]1.
What is the InChIKey of N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide?
The InChIKey is LHGMGPAGQRJYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3S/c1-9-14-8-10(15-9)21(19,20)17-12(11(13)16-18)6-4-2-3-5-7-12/h8,17-18H,2-7H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide?
N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide has a molecular weight of 315.40 g/mol, XLogP of 0.84, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1-[(2-methyl-1H-imidazol-5-yl)sulfonylamino]cycloheptane-1-carboximidamide is sourced from PubChem (CID 77021112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).