4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide

C18H16ClN3O5S — CID 56541780

IUPAC4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCCCOc1cccc2cccnc12
InChIInChI=1S/C18H16ClN3O5S/c19-14-7-8-17(15(12-14)22(23)24)28(25,26)21-10-3-11-27-16-6-1-4-13-5-2-9-20-18(13)16/h1-2,4-9,12,21H,3,10-11H2
InChIKeyYKPIDCTVPDKJLH-UHFFFAOYSA-N
MW421.86 g/mol
LogP3.54
Rot. Bonds8

About 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide

4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide (PubChem CID 56541780) has the molecular formula C18H16ClN3O5S and a molecular weight of 421.86 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
PubChem CID56541780
Molecular FormulaC18H16ClN3O5S
Molecular Weight421.86 g/mol
Exact Mass421.05
IUPAC Name4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCCCOc1cccc2cccnc12
InChIInChI=1S/C18H16ClN3O5S/c19-14-7-8-17(15(12-14)22(23)24)28(25,26)21-10-3-11-27-16-6-1-4-13-5-2-9-20-18(13)16/h1-2,4-9,12,21H,3,10-11H2
InChIKeyYKPIDCTVPDKJLH-UHFFFAOYSA-N
XLogP3.54
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 53.54
H-Bond Donors ≤ 51
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

4-chloro-N-(2-quinolin-8-yloxyethyl)benzenesulfonamide
CID 30206083
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
4-(3-chloropropyl)-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
CID 56541471
3-methylsulfonyl-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
CID 56541916
3-bromo-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide
CID 56541607
5-chloro-2-(2-morpholin-4-yl-2-oxoethoxy)-N-(2-quinolin-8-yloxyethyl)benzenesulfonamide
CID 5303366
3,4-dimethyl-N-(2-quinolin-8-yloxyethyl)benzenesulfonamide
CID 113102271
5-chloro-1,3-dimethyl-N-(3-quinolin-8-yloxypropyl)pyrazole-4-sulfonamide
CID 167874233
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide
CID 120706703
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
8-[4-(4-chloro-2-methylphenoxy)butoxy]quinoline
CID 2289108
N-(3-aminopropyl)-5-nitroquinoline-8-sulfonamide;hydrochloride
CID 120706702

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide (CID 56541780) is 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide is O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)NCCCOc1cccc2cccnc12.
What is the InChIKey of 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide?
The InChIKey is YKPIDCTVPDKJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S/c19-14-7-8-17(15(12-14)22(23)24)28(25,26)21-10-3-11-27-16-6-1-4-13-5-2-9-20-18(13)16/h1-2,4-9,12,21H,3,10-11H2.
What are the key properties of 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide?
4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide has a molecular weight of 421.86 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-(3-quinolin-8-yloxypropyl)benzenesulfonamide is sourced from PubChem (CID 56541780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).