4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide

C18H21F2N3O4S — CID 9107680

IUPAC4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N[C@H](C)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21F2N3O4S/c1-4-22(5-2)28(26,27)14-7-9-17(18(11-14)23(24)25)21-12(3)13-6-8-15(19)16(20)10-13/h6-12,21H,4-5H2,1-3H3/t12-/m1/s1
InChIKeyGALWPAHQUHASSD-GFCCVEGCSA-N
MW413.45 g/mol
LogP4.08
Rot. Bonds8

About 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide

4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 9107680) has the molecular formula C18H21F2N3O4S and a molecular weight of 413.45 g/mol. Its IUPAC name is 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID9107680
Molecular FormulaC18H21F2N3O4S
Molecular Weight413.45 g/mol
Exact Mass413.12
IUPAC Name4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N[C@H](C)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H21F2N3O4S/c1-4-22(5-2)28(26,27)14-7-9-17(18(11-14)23(24)25)21-12(3)13-6-8-15(19)16(20)10-13/h6-12,21H,4-5H2,1-3H3/t12-/m1/s1
InChIKeyGALWPAHQUHASSD-GFCCVEGCSA-N
XLogP4.08
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.08
H-Bond Donors ≤ 51
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-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 52535105
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194
N,N-diethyl-4-[[(1R)-1-(4-methoxyphenyl)propyl]amino]-3-nitrobenzenesulfonamide
CID 9340096
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N,N-diethyl-4-[(1S)-1-(4-fluorophenyl)ethoxy]-3-nitrobenzenesulfonamide
CID 7546717
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide (CID 9107680) is 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(N[C@H](C)c2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is GALWPAHQUHASSD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21F2N3O4S/c1-4-22(5-2)28(26,27)14-7-9-17(18(11-14)23(24)25)21-12(3)13-6-8-15(19)16(20)10-13/h6-12,21H,4-5H2,1-3H3/t12-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide?
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 413.45 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9107680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).