N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide

C27H27ClFN5O5S — CID 19919758

IUPACN-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
SMILESCCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C27H27ClFN5O5S/c1-5-25-30-33(23-15-19(34(36)37)12-13-21(23)28)26(35)32(25)16-18-11-10-17(14-22(18)29)20-8-6-7-9-24(20)40(38,39)31-27(2,3)4/h6-15,31H,5,16H2,1-4H3
InChIKeyUNXHSVJDANJVKC-UHFFFAOYSA-N
MW588.06 g/mol
LogP5.09
Rot. Bonds8

About N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide

N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide (PubChem CID 19919758) has the molecular formula C27H27ClFN5O5S and a molecular weight of 588.06 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
PubChem CID19919758
Molecular FormulaC27H27ClFN5O5S
Molecular Weight588.06 g/mol
Exact Mass587.14
IUPAC NameN-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide
SMILESCCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C27H27ClFN5O5S/c1-5-25-30-33(23-15-19(34(36)37)12-13-21(23)28)26(35)32(25)16-18-11-10-17(14-22(18)29)20-8-6-7-9-24(20)40(38,39)31-27(2,3)4/h6-15,31H,5,16H2,1-4H3
InChIKeyUNXHSVJDANJVKC-UHFFFAOYSA-N
XLogP5.09
TPSA129.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.06
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide (CID 19919758) is N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide is CCc1nn(-c2cc([N+](=O)[O-])ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F.
What is the InChIKey of N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide?
The InChIKey is UNXHSVJDANJVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O5S/c1-5-25-30-33(23-15-19(34(36)37)12-13-21(23)28)26(35)32(25)16-18-11-10-17(14-22(18)29)20-8-6-7-9-24(20)40(38,39)31-27(2,3)4/h6-15,31H,5,16H2,1-4H3.
What are the key properties of N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide?
N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide has a molecular weight of 588.06 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[1-(2-chloro-5-nitrophenyl)-3-ethyl-5-oxo-1,2,4-triazol-4-yl]methyl]-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 19919758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).