4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide

C22H18ClN3O5S — CID 58615654

IUPAC4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H18ClN3O5S/c23-19-5-3-7-21(26(27)28)22(19)31-16-8-10-17(11-9-16)32(29,30)25-13-12-15-14-24-20-6-2-1-4-18(15)20/h1-11,14,24-25H,12-13H2
InChIKeyCMKUZPSIDHKYQI-UHFFFAOYSA-N
MW471.92 g/mol
LogP5.04
Rot. Bonds8

About 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide

4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide (PubChem CID 58615654) has the molecular formula C22H18ClN3O5S and a molecular weight of 471.92 g/mol. Its IUPAC name is 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
PubChem CID58615654
Molecular FormulaC22H18ClN3O5S
Molecular Weight471.92 g/mol
Exact Mass471.07
IUPAC Name4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
SMILESO=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C22H18ClN3O5S/c23-19-5-3-7-21(26(27)28)22(19)31-16-8-10-17(11-9-16)32(29,30)25-13-12-15-14-24-20-6-2-1-4-18(15)20/h1-11,14,24-25H,12-13H2
InChIKeyCMKUZPSIDHKYQI-UHFFFAOYSA-N
XLogP5.04
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.92
LogP ≤ 55.04
H-Bond Donors ≤ 52
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-[2-(1H-indol-3-yl)ethyl]-3-nitrobenzenesulfonamide
CID 19590106
4-chloro-N-[2-(1H-indol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 113083568
4-(bromomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2737664
4-(2-chloro-6-nitrophenoxy)-N-(4-fluorophenyl)benzenesulfonamide
CID 2797528
3-chloro-4-(difluoromethoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 78871454
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-nitrobenzenesulfonamide
CID 17271743
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-nitrobenzenesulfonamide
CID 3603975
N-[2-(1H-indol-3-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
CID 25039281
2-(1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]ethanamine;hydrobromide
CID 75531274
N-[2-(5-chloro-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 2991494
2,6-difluoro-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 25035880
4-[2-(1H-indol-3-yl)ethylsulfamoyl]-N-phenylbenzamide
CID 58615628

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide (CID 58615654) is 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide is O=[N+]([O-])c1cccc(Cl)c1Oc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide?
The InChIKey is CMKUZPSIDHKYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O5S/c23-19-5-3-7-21(26(27)28)22(19)31-16-8-10-17(11-9-16)32(29,30)25-13-12-15-14-24-20-6-2-1-4-18(15)20/h1-11,14,24-25H,12-13H2.
What are the key properties of 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide?
4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide has a molecular weight of 471.92 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-nitrophenoxy)-N-[2-(1H-indol-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 58615654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).