2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide

C14H14ClN3O5S — CID 55377873

IUPAC2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O5S/c15-10-1-4-12(5-2-10)23-8-7-17-13-6-3-11(18(19)20)9-14(13)24(16,21)22/h1-6,9,17H,7-8H2,(H2,16,21,22)
InChIKeyGDHCVGJVFGPHJG-UHFFFAOYSA-N
MW371.80 g/mol
LogP2.39
Rot. Bonds7

About 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide

2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide (PubChem CID 55377873) has the molecular formula C14H14ClN3O5S and a molecular weight of 371.80 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
PubChem CID55377873
Molecular FormulaC14H14ClN3O5S
Molecular Weight371.80 g/mol
Exact Mass371.03
IUPAC Name2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O5S/c15-10-1-4-12(5-2-10)23-8-7-17-13-6-3-11(18(19)20)9-14(13)24(16,21)22/h1-6,9,17H,7-8H2,(H2,16,21,22)
InChIKeyGDHCVGJVFGPHJG-UHFFFAOYSA-N
XLogP2.39
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.80
LogP ≤ 52.39
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

2-bromo-5-chloro-N-[2-(4-nitrophenoxy)ethyl]aniline
CID 81280909
N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
N-[2-(4-aminophenoxy)ethyl]-4-chloro-2-nitroaniline
CID 63237720
4-(2-phenoxyethylamino)benzene-1,3-disulfonamide
CID 68803331
3-[2-(3,4-difluorophenoxy)ethylamino]-5-nitrobenzenesulfonamide
CID 133291767
2-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-5-nitrobenzenesulfonamide
CID 133308108
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
5-nitro-2-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 71944701
2-methyl-5-nitro-N-(2-phenoxyethyl)aniline
CID 60720575
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-2-nitroaniline
CID 2855013
3-(4-chlorophenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 108802892
2-(4-ethoxyphenoxy)-5-nitrobenzenesulfonamide
CID 16756875

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide (CID 55377873) is 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide?
The InChIKey is GDHCVGJVFGPHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O5S/c15-10-1-4-12(5-2-10)23-8-7-17-13-6-3-11(18(19)20)9-14(13)24(16,21)22/h1-6,9,17H,7-8H2,(H2,16,21,22).
What are the key properties of 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide?
2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide has a molecular weight of 371.80 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethylamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 55377873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).