N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide

C14H10BrFN2O6S — CID 100724051

IUPACN-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NS(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10BrFN2O6S/c1-24-9-4-2-3-8(5-9)14(19)17-25(22,23)13-6-10(15)11(16)7-12(13)18(20)21/h2-7H,1H3,(H,17,19)
InChIKeyPVGGKBTXOHIKHM-UHFFFAOYSA-N
MW433.21 g/mol
LogP2.62
Rot. Bonds5

About N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide

N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide (PubChem CID 100724051) has the molecular formula C14H10BrFN2O6S and a molecular weight of 433.21 g/mol. Its IUPAC name is N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide.

Molecular Properties

Compound NameN-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide
PubChem CID100724051
Molecular FormulaC14H10BrFN2O6S
Molecular Weight433.21 g/mol
Exact Mass431.94
IUPAC NameN-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NS(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H10BrFN2O6S/c1-24-9-4-2-3-8(5-9)14(19)17-25(22,23)13-6-10(15)11(16)7-12(13)18(20)21/h2-7H,1H3,(H,17,19)
InChIKeyPVGGKBTXOHIKHM-UHFFFAOYSA-N
XLogP2.62
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.21
LogP ≤ 52.62
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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Related Compounds

N-(2-chlorophenyl)sulfonyl-3-methoxybenzamide
CID 139085848
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide
CID 166396670
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
(4-bromo-3-fluorophenyl)-(3-methoxyphenyl)methanone
CID 24722787
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitrobenzamide
CID 9495712
5-bromo-4-fluoro-2-nitrobenzenesulfonyl chloride
CID 86775488
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide?
The IUPAC name of N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide (CID 100724051) is N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide.
What is the SMILES notation for N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide?
The canonical SMILES for N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide is COc1cccc(C(=O)NS(=O)(=O)c2cc(Br)c(F)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide?
The InChIKey is PVGGKBTXOHIKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O6S/c1-24-9-4-2-3-8(5-9)14(19)17-25(22,23)13-6-10(15)11(16)7-12(13)18(20)21/h2-7H,1H3,(H,17,19).
What are the key properties of N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide?
N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide has a molecular weight of 433.21 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-4-fluoro-2-nitrophenyl)sulfonyl-3-methoxybenzamide is sourced from PubChem (CID 100724051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).