N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide

C17H21N3O5S — CID 57203942

IUPACN-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCCNCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H21N3O5S/c1-26(23,24)19-15-4-8-17(9-5-15)25-13-12-18-11-10-14-2-6-16(7-3-14)20(21)22/h2-9,18-19H,10-13H2,1H3
InChIKeyRRWDJVDAAHKZFI-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.18
Rot. Bonds10

About N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide

N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide (PubChem CID 57203942) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide
PubChem CID57203942
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC NameN-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(OCCNCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H21N3O5S/c1-26(23,24)19-15-4-8-17(9-5-15)25-13-12-18-11-10-14-2-6-16(7-3-14)20(21)22/h2-9,18-19H,10-13H2,1H3
InChIKeyRRWDJVDAAHKZFI-UHFFFAOYSA-N
XLogP2.18
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(4-nitrophenyl)ethylamino]ethyl]methanesulfonamide
CID 43545958
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
N-(2-methylsulfanylethyl)-2-(4-nitrophenoxy)ethanamine
CID 63965329
N-[4-[2-[2-(4-aminophenoxy)ethyl-methylamino]ethyl]phenyl]methanesulfonamide;1-(2-bromoethoxy)-4-nitrobenzene;[4-(chlorosulfonylmethyl)phenyl]methanesulfonyl chloride;N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-methylamino]ethyl]phenyl]methanesulfonamide;N-[4-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethoxy]phenyl]-1-[4-[[4-[2-[2-[4-(methanesulfonamido)phenyl]ethyl-methylamino]ethoxy]phenyl]sulfamoylmethyl]phenyl]methanesulfonamide;N-[4-[2-(methylamino)ethyl]phenyl]methanesulfonamide;N-[4-[2-[methyl-[2-(4-nitrophenoxy)ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 158064526
4-nitro-N-(4-pentoxyphenyl)benzenesulfonamide
CID 19169192
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
methyl 2-[2-(4-nitrophenoxy)ethylamino]acetate
CID 54915146
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
1-methylsulfonyl-N-[2-(4-nitrophenoxy)ethyl]propan-2-amine
CID 64631837
2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 61462949
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide (CID 57203942) is N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(OCCNCCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide?
The InChIKey is RRWDJVDAAHKZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-26(23,24)19-15-4-8-17(9-5-15)25-13-12-18-11-10-14-2-6-16(7-3-14)20(21)22/h2-9,18-19H,10-13H2,1H3.
What are the key properties of N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide?
N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide has a molecular weight of 379.44 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(4-nitrophenyl)ethylamino]ethoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 57203942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).