1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide

C15H14ClFN2O5S — CID 18921407

IUPAC1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccc(CN(c2ccc(F)c([N+](=O)[O-])c2)S(=O)(=O)CCl)cc1
InChIInChI=1S/C15H14ClFN2O5S/c1-24-13-5-2-11(3-6-13)9-18(25(22,23)10-16)12-4-7-14(17)15(8-12)19(20)21/h2-8H,9-10H2,1H3
InChIKeyZPVCYKLCLLVMFC-UHFFFAOYSA-N
MW388.80 g/mol
LogP3.28
Rot. Bonds7

About 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide

1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide (PubChem CID 18921407) has the molecular formula C15H14ClFN2O5S and a molecular weight of 388.80 g/mol. Its IUPAC name is 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide
PubChem CID18921407
Molecular FormulaC15H14ClFN2O5S
Molecular Weight388.80 g/mol
Exact Mass388.03
IUPAC Name1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide
SMILESCOc1ccc(CN(c2ccc(F)c([N+](=O)[O-])c2)S(=O)(=O)CCl)cc1
InChIInChI=1S/C15H14ClFN2O5S/c1-24-13-5-2-11(3-6-13)9-18(25(22,23)10-16)12-4-7-14(17)15(8-12)19(20)21/h2-8H,9-10H2,1H3
InChIKeyZPVCYKLCLLVMFC-UHFFFAOYSA-N
XLogP3.28
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.80
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The IUPAC name of 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide (CID 18921407) is 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide.
What is the SMILES notation for 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The canonical SMILES for 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide is COc1ccc(CN(c2ccc(F)c([N+](=O)[O-])c2)S(=O)(=O)CCl)cc1.
What is the InChIKey of 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
The InChIKey is ZPVCYKLCLLVMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O5S/c1-24-13-5-2-11(3-6-13)9-18(25(22,23)10-16)12-4-7-14(17)15(8-12)19(20)21/h2-8H,9-10H2,1H3.
What are the key properties of 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide?
1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide has a molecular weight of 388.80 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(4-fluoro-3-nitrophenyl)-N-[(4-methoxyphenyl)methyl]methanesulfonamide is sourced from PubChem (CID 18921407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).