N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide

C22H21FN2O8S — CID 41128885

IUPACN-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21FN2O8S/c1-13-9-14(6-7-16(13)23)34(29,30)21(18-5-4-8-33-18)12-24-22(26)15-10-19(31-2)20(32-3)11-17(15)25(27)28/h4-11,21H,12H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyDHVWESVNXOKHTP-NRFANRHFSA-N
MW492.48 g/mol
LogP3.60
Rot. Bonds9

About N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide

N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 41128885) has the molecular formula C22H21FN2O8S and a molecular weight of 492.48 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
PubChem CID41128885
Molecular FormulaC22H21FN2O8S
Molecular Weight492.48 g/mol
Exact Mass492.10
IUPAC NameN-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H21FN2O8S/c1-13-9-14(6-7-16(13)23)34(29,30)21(18-5-4-8-33-18)12-24-22(26)15-10-19(31-2)20(32-3)11-17(15)25(27)28/h4-11,21H,12H2,1-3H3,(H,24,26)/t21-/m0/s1
InChIKeyDHVWESVNXOKHTP-NRFANRHFSA-N
XLogP3.60
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 20962937
N-[(2R)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]benzamide
CID 26792820
2,6-difluoro-N-[2-(furan-2-yl)-2-(4-methoxyphenyl)sulfonylethyl]benzamide
CID 20962895
N-[2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]-2-methoxybenzamide
CID 110315127
N-[2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]adamantane-1-carboxamide
CID 43981223
4-ethoxy-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-5-methoxy-2-nitrobenzamide
CID 55451253
N-[2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-3,4,5-trimethoxybenzamide
CID 22584481
N-[(2S)-2-(furan-2-yl)-2-(4-methylphenyl)sulfonylethyl]-3,4,5-trimethoxybenzamide
CID 27506094
N-[(2R)-2-(3,4-dimethylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-2,2-dimethylpropanamide
CID 9160739
N'-[(2S)-2-(3,4-dimethylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-N-ethyloxamide
CID 9161190
N-[2-(benzenesulfonyl)-2-(furan-2-yl)ethyl]-2-fluorobenzamide
CID 22584447
4-fluoro-N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-(furan-2-yl)ethyl]-3-methylbenzenesulfonamide
CID 41193186

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide (CID 41128885) is N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)NC[C@@H](c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
The InChIKey is DHVWESVNXOKHTP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21FN2O8S/c1-13-9-14(6-7-16(13)23)34(29,30)21(18-5-4-8-33-18)12-24-22(26)15-10-19(31-2)20(32-3)11-17(15)25(27)28/h4-11,21H,12H2,1-3H3,(H,24,26)/t21-/m0/s1.
What are the key properties of N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide?
N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 492.48 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluoro-3-methylphenyl)sulfonyl-2-(furan-2-yl)ethyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 41128885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).