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

C15H21N5O4S — CID 18125426

IUPAC1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C15H21N5O4S/c1-11(2)18-25(23,24)9-13-7-5-4-6-12(13)8-16-14-15(20(21)22)17-10-19(14)3/h4-7,10-11,16,18H,8-9H2,1-3H3
InChIKeyZATUZZYAANPYKF-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.77
Rot. Bonds8

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

1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 18125426) has the molecular formula C15H21N5O4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
PubChem CID18125426
Molecular FormulaC15H21N5O4S
Molecular Weight367.43 g/mol
Exact Mass367.13
IUPAC Name1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C15H21N5O4S/c1-11(2)18-25(23,24)9-13-7-5-4-6-12(13)8-16-14-15(20(21)22)17-10-19(14)3/h4-7,10-11,16,18H,8-9H2,1-3H3
InChIKeyZATUZZYAANPYKF-UHFFFAOYSA-N
XLogP1.77
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.77
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

3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
CID 47281852
N-[2-(2-fluorophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095737
N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
CID 63120938
3-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-5-nitroimidazol-4-amine
CID 103883656
1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 24561615
N,2-dimethyl-N'-(3-methyl-5-nitroimidazol-4-yl)propane-1,3-diamine
CID 115303046
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine
CID 47281706
1-[2-[[(6-methyl-2-pyridinyl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 86816133
N-[(2R)-2-(azepan-1-yl)-3-methylbutyl]-3-methyl-5-nitroimidazol-4-amine
CID 31657542
3-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitroimidazol-4-amine
CID 47283370
3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 2837298
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of 1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide (CID 18125426) is 1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for 1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for 1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide is CC(C)NS(=O)(=O)Cc1ccccc1CNc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is ZATUZZYAANPYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S/c1-11(2)18-25(23,24)9-13-7-5-4-6-12(13)8-16-14-15(20(21)22)17-10-19(14)3/h4-7,10-11,16,18H,8-9H2,1-3H3.
What are the key properties of 1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 367.43 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 18125426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).