3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide

C17H18ClFN2O5S — CID 8800440

IUPAC3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc(OC)c(F)c1)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClFN2O5S/c1-4-20(10-12-5-6-17(26-3)15(19)7-12)27(24,25)13-8-14(18)11(2)16(9-13)21(22)23/h5-9H,4,10H2,1-3H3
InChIKeyHJIWUSCHQHEYFI-UHFFFAOYSA-N
MW416.86 g/mol
LogP3.92
Rot. Bonds7

About 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 8800440) has the molecular formula C17H18ClFN2O5S and a molecular weight of 416.86 g/mol. Its IUPAC name is 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
PubChem CID8800440
Molecular FormulaC17H18ClFN2O5S
Molecular Weight416.86 g/mol
Exact Mass416.06
IUPAC Name3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCCN(Cc1ccc(OC)c(F)c1)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClFN2O5S/c1-4-20(10-12-5-6-17(26-3)15(19)7-12)27(24,25)13-8-14(18)11(2)16(9-13)21(22)23/h5-9H,4,10H2,1-3H3
InChIKeyHJIWUSCHQHEYFI-UHFFFAOYSA-N
XLogP3.92
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-4-fluoro-3-nitrobenzenesulfonamide
CID 8801352
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 18207405
4-chloro-N-[(3,4-dimethoxyphenyl)methyl]-N-ethylbenzenesulfonamide
CID 8801231
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N,4-dimethyl-5-nitrobenzenesulfonamide
CID 8797806
N-tert-butyl-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]acetamide
CID 8797023
4-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-3-nitrobenzamide
CID 18192640
3-chloro-N,4-dimethyl-5-nitro-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 9190935
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 8800483
3,5-dichloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 39794842
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580921

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide (CID 8800440) is 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide is CCN(Cc1ccc(OC)c(F)c1)S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is HJIWUSCHQHEYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O5S/c1-4-20(10-12-5-6-17(26-3)15(19)7-12)27(24,25)13-8-14(18)11(2)16(9-13)21(22)23/h5-9H,4,10H2,1-3H3.
What are the key properties of 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 416.86 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8800440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).