N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide

C22H19ClN4O7S — CID 71458392

IUPACN-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN4O7S/c1-13-10-15(35(24,32)33)7-8-17(13)25-21(28)12-34-20-9-6-14(23)11-18(20)26-22(29)16-4-2-3-5-19(16)27(30)31/h2-11H,12H2,1H3,(H,25,28)(H,26,29)(H2,24,32,33)
InChIKeyAKDGFZWERJMJIZ-UHFFFAOYSA-N
MW518.94 g/mol
LogP3.47
Rot. Bonds8

About N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide

N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide (PubChem CID 71458392) has the molecular formula C22H19ClN4O7S and a molecular weight of 518.94 g/mol. Its IUPAC name is N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide
PubChem CID71458392
Molecular FormulaC22H19ClN4O7S
Molecular Weight518.94 g/mol
Exact Mass518.07
IUPAC NameN-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide
SMILESCc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19ClN4O7S/c1-13-10-15(35(24,32)33)7-8-17(13)25-21(28)12-34-20-9-6-14(23)11-18(20)26-22(29)16-4-2-3-5-19(16)27(30)31/h2-11H,12H2,1H3,(H,25,28)(H,26,29)(H2,24,32,33)
InChIKeyAKDGFZWERJMJIZ-UHFFFAOYSA-N
XLogP3.47
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.94
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide (CID 71458392) is N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide is Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide?
The InChIKey is AKDGFZWERJMJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O7S/c1-13-10-15(35(24,32)33)7-8-17(13)25-21(28)12-34-20-9-6-14(23)11-18(20)26-22(29)16-4-2-3-5-19(16)27(30)31/h2-11H,12H2,1H3,(H,25,28)(H,26,29)(H2,24,32,33).
What are the key properties of N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide?
N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide has a molecular weight of 518.94 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-(2-methyl-4-sulfamoylanilino)-2-oxoethoxy]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 71458392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).