4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide

C20H24FN3O5S — CID 46457472

IUPAC4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O5S/c1-15(16-6-4-7-18(14-16)24(26)27)23(3)20(25)8-5-13-22(2)30(28,29)19-11-9-17(21)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3
InChIKeyIOOYFWICOQHDAW-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.35
Rot. Bonds9

About 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide

4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide (PubChem CID 46457472) has the molecular formula C20H24FN3O5S and a molecular weight of 437.49 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
PubChem CID46457472
Molecular FormulaC20H24FN3O5S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C20H24FN3O5S/c1-15(16-6-4-7-18(14-16)24(26)27)23(3)20(25)8-5-13-22(2)30(28,29)19-11-9-17(21)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3
InChIKeyIOOYFWICOQHDAW-UHFFFAOYSA-N
XLogP3.35
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.35
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

4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)butanamide
CID 51188184
4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525683
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 47522149
N-[1-(3-chlorophenyl)ethyl]-2-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 46591314
N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
4-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46565388
5-(diethylsulfamoyl)-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55408377
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
3-(4-bromophenyl)sulfanyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 55997750
2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46449764
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide?
The IUPAC name of 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide (CID 46457472) is 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide is CC(c1cccc([N+](=O)[O-])c1)N(C)C(=O)CCCN(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide?
The InChIKey is IOOYFWICOQHDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O5S/c1-15(16-6-4-7-18(14-16)24(26)27)23(3)20(25)8-5-13-22(2)30(28,29)19-11-9-17(21)10-12-19/h4,6-7,9-12,14-15H,5,8,13H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide?
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide has a molecular weight of 437.49 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide is sourced from PubChem (CID 46457472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).