3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine

C18H21FN2O4S — CID 47522149

IUPAC3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4S/c1-14(15-5-3-6-17(13-15)21(22)23)20(2)11-4-12-26(24,25)18-9-7-16(19)8-10-18/h3,5-10,13-14H,4,11-12H2,1-2H3
InChIKeyWODWZSMFCJHSSC-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.59
Rot. Bonds8

About 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine

3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine (PubChem CID 47522149) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
PubChem CID47522149
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O4S/c1-14(15-5-3-6-17(13-15)21(22)23)20(2)11-4-12-26(24,25)18-9-7-16(19)8-10-18/h3,5-10,13-14H,4,11-12H2,1-2H3
InChIKeyWODWZSMFCJHSSC-UHFFFAOYSA-N
XLogP3.59
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.59
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'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525683
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]butanamide
CID 46457472
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
3-fluoro-N,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 55689394
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
3-chloro-4-fluoro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzenesulfonamide
CID 24525700
4-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46565388
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 79708382
3-chloro-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1-sulfonamide
CID 107858848
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 95785853
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
CID 56789237

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine (CID 47522149) is 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine is CC(c1cccc([N+](=O)[O-])c1)N(C)CCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is WODWZSMFCJHSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-14(15-5-3-6-17(13-15)21(22)23)20(2)11-4-12-26(24,25)18-9-7-16(19)8-10-18/h3,5-10,13-14H,4,11-12H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine?
3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 380.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-N-methyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 47522149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).