N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

C20H24ClN3O6S — CID 3136617

IUPACN-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24ClN3O6S/c1-13-6-8-15(11-16(13)24(26)27)31(28,29)23(12-19(25)22-20(2,3)4)17-10-14(21)7-9-18(17)30-5/h6-11H,12H2,1-5H3,(H,22,25)
InChIKeyNLTJHYFSIUKTOO-UHFFFAOYSA-N
MW469.95 g/mol
LogP3.68
Rot. Bonds7

About N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide

N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 3136617) has the molecular formula C20H24ClN3O6S and a molecular weight of 469.95 g/mol. Its IUPAC name is N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
PubChem CID3136617
Molecular FormulaC20H24ClN3O6S
Molecular Weight469.95 g/mol
Exact Mass469.11
IUPAC NameN-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24ClN3O6S/c1-13-6-8-15(11-16(13)24(26)27)31(28,29)23(12-19(25)22-20(2,3)4)17-10-14(21)7-9-18(17)30-5/h6-11H,12H2,1-5H3,(H,22,25)
InChIKeyNLTJHYFSIUKTOO-UHFFFAOYSA-N
XLogP3.68
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide (CID 3136617) is N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is COc1ccc(Cl)cc1N(CC(=O)NC(C)(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is NLTJHYFSIUKTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O6S/c1-13-6-8-15(11-16(13)24(26)27)31(28,29)23(12-19(25)22-20(2,3)4)17-10-14(21)7-9-18(17)30-5/h6-11H,12H2,1-5H3,(H,22,25).
What are the key properties of N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide?
N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 469.95 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 3136617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).