2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide

C19H19BrClN3O6S — CID 4011720

IUPAC2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1
InChIInChI=1S/C19H19BrClN3O6S/c20-13-3-5-14(6-4-13)23(12-19(25)22-11-15-2-1-9-30-15)31(28,29)16-7-8-17(21)18(10-16)24(26)27/h3-8,10,15H,1-2,9,11-12H2,(H,22,25)
InChIKeyBSPLGRFTQVAAJE-UHFFFAOYSA-N
MW532.80 g/mol
LogP3.50
Rot. Bonds8

About 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide

2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 4011720) has the molecular formula C19H19BrClN3O6S and a molecular weight of 532.80 g/mol. Its IUPAC name is 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID4011720
Molecular FormulaC19H19BrClN3O6S
Molecular Weight532.80 g/mol
Exact Mass530.99
IUPAC Name2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1
InChIInChI=1S/C19H19BrClN3O6S/c20-13-3-5-14(6-4-13)23(12-19(25)22-11-15-2-1-9-30-15)31(28,29)16-7-8-17(21)18(10-16)24(26)27/h3-8,10,15H,1-2,9,11-12H2,(H,22,25)
InChIKeyBSPLGRFTQVAAJE-UHFFFAOYSA-N
XLogP3.50
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.80
LogP ≤ 53.50
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 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide (CID 4011720) is 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide is O=C(CN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1CCCO1.
What is the InChIKey of 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is BSPLGRFTQVAAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O6S/c20-13-3-5-14(6-4-13)23(12-19(25)22-11-15-2-1-9-30-15)31(28,29)16-7-8-17(21)18(10-16)24(26)27/h3-8,10,15H,1-2,9,11-12H2,(H,22,25).
What are the key properties of 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide?
2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 532.80 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-(4-chloro-3-nitrophenyl)sulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 4011720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).