3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide

C13H13ClF2N4O4S — CID 30808038

IUPAC3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)Cc2nccn2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClF2N4O4S/c1-8-10(14)5-9(6-11(8)20(21)22)25(23,24)18(2)7-12-17-3-4-19(12)13(15)16/h3-6,13H,7H2,1-2H3
InChIKeyBXBXUNDPEYIJOW-UHFFFAOYSA-N
MW394.79 g/mol
LogP2.97
Rot. Bonds6

About 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide

3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 30808038) has the molecular formula C13H13ClF2N4O4S and a molecular weight of 394.79 g/mol. Its IUPAC name is 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID30808038
Molecular FormulaC13H13ClF2N4O4S
Molecular Weight394.79 g/mol
Exact Mass394.03
IUPAC Name3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(C)Cc2nccn2C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClF2N4O4S/c1-8-10(14)5-9(6-11(8)20(21)22)25(23,24)18(2)7-12-17-3-4-19(12)13(15)16/h3-6,13H,7H2,1-2H3
InChIKeyBXBXUNDPEYIJOW-UHFFFAOYSA-N
XLogP2.97
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.79
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide (CID 30808038) is 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)N(C)Cc2nccn2C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is BXBXUNDPEYIJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N4O4S/c1-8-10(14)5-9(6-11(8)20(21)22)25(23,24)18(2)7-12-17-3-4-19(12)13(15)16/h3-6,13H,7H2,1-2H3.
What are the key properties of 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide?
3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 394.79 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 30808038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).