N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide

C9H17N5O4S — CID 63860944

IUPACN-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide
SMILESCn1cnc([N+](=O)[O-])c1NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C9H17N5O4S/c1-9(2,12-19(4,17)18)5-10-7-8(14(15)16)11-6-13(7)3/h6,10,12H,5H2,1-4H3
InChIKeyLGULUXAEXBANLV-UHFFFAOYSA-N
MW291.33 g/mol
LogP0.07
Rot. Bonds6

About N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide

N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide (PubChem CID 63860944) has the molecular formula C9H17N5O4S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide
PubChem CID63860944
Molecular FormulaC9H17N5O4S
Molecular Weight291.33 g/mol
Exact Mass291.10
IUPAC NameN-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide
SMILESCn1cnc([N+](=O)[O-])c1NCC(C)(C)NS(C)(=O)=O
InChIInChI=1S/C9H17N5O4S/c1-9(2,12-19(4,17)18)5-10-7-8(14(15)16)11-6-13(7)3/h6,10,12H,5H2,1-4H3
InChIKeyLGULUXAEXBANLV-UHFFFAOYSA-N
XLogP0.07
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-but-2-ynyl-3-methyl-5-nitroimidazol-4-amine
CID 115903968
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883656
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
N-[2-methyl-1-(2-nitroanilino)propan-2-yl]methanesulfonamide
CID 63858648
4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 15384546
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
N-[2-(azepan-1-yl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 32878153
N-[(1-ethylcyclopropyl)methyl]-3-methyl-5-nitroimidazol-4-amine
CID 103736751
ethyl 3-[(3-methyl-5-nitroimidazol-4-yl)amino]propanoate
CID 47439641
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide (CID 63860944) is N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide is Cn1cnc([N+](=O)[O-])c1NCC(C)(C)NS(C)(=O)=O.
What is the InChIKey of N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide?
The InChIKey is LGULUXAEXBANLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5O4S/c1-9(2,12-19(4,17)18)5-10-7-8(14(15)16)11-6-13(7)3/h6,10,12H,5H2,1-4H3.
What are the key properties of N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide?
N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide has a molecular weight of 291.33 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 63860944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).