2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide

C17H13ClF3N3O5S — CID 23151804

IUPAC2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide
SMILESN#Cc1ccc(OCCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3N3O5S/c18-14-4-3-12(24(25)26)9-16(14)30(27,28)23-6-1-7-29-15-5-2-11(10-22)8-13(15)17(19,20)21/h2-5,8-9,23H,1,6-7H2
InChIKeyIMKABPRLDNYWDS-UHFFFAOYSA-N
MW463.82 g/mol
LogP3.89
Rot. Bonds8

About 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide

2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide (PubChem CID 23151804) has the molecular formula C17H13ClF3N3O5S and a molecular weight of 463.82 g/mol. Its IUPAC name is 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide
PubChem CID23151804
Molecular FormulaC17H13ClF3N3O5S
Molecular Weight463.82 g/mol
Exact Mass463.02
IUPAC Name2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide
SMILESN#Cc1ccc(OCCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H13ClF3N3O5S/c18-14-4-3-12(24(25)26)9-16(14)30(27,28)23-6-1-7-29-15-5-2-11(10-22)8-13(15)17(19,20)21/h2-5,8-9,23H,1,6-7H2
InChIKeyIMKABPRLDNYWDS-UHFFFAOYSA-N
XLogP3.89
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.82
LogP ≤ 53.89
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

2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide
CID 23151841
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
CID 23152088
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 104918508
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
N-(3-bromopropyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704321
4-(3-methylsulfonylpropoxy)-3-(trifluoromethyl)benzonitrile
CID 115467864
4-[2-(methylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 113315524
2-chloro-5-cyano-N-[3-(2-methylpropoxy)propyl]benzenesulfonamide
CID 104918532
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide (CID 23151804) is 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide is N#Cc1ccc(OCCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide?
The InChIKey is IMKABPRLDNYWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O5S/c18-14-4-3-12(24(25)26)9-16(14)30(27,28)23-6-1-7-29-15-5-2-11(10-22)8-13(15)17(19,20)21/h2-5,8-9,23H,1,6-7H2.
What are the key properties of 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide has a molecular weight of 463.82 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23151804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).