N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide

C20H16BrN3O5S2 — CID 67040318

IUPACN-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide
SMILESCS(=O)(=O)Nc1ccc(Sc2ccc(C(=O)Nc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16BrN3O5S2/c1-31(28,29)23-16-7-9-17(10-8-16)30-19-11-2-13(12-18(19)24(26)27)20(25)22-15-5-3-14(21)4-6-15/h2-12,23H,1H3,(H,22,25)
InChIKeyWVJGJAKRKWPZDP-UHFFFAOYSA-N
MW522.40 g/mol
LogP5.13
Rot. Bonds7

About N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide

N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide (PubChem CID 67040318) has the molecular formula C20H16BrN3O5S2 and a molecular weight of 522.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide
PubChem CID67040318
Molecular FormulaC20H16BrN3O5S2
Molecular Weight522.40 g/mol
Exact Mass520.97
IUPAC NameN-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide
SMILESCS(=O)(=O)Nc1ccc(Sc2ccc(C(=O)Nc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16BrN3O5S2/c1-31(28,29)23-16-7-9-17(10-8-16)30-19-11-2-13(12-18(19)24(26)27)20(25)22-15-5-3-14(21)4-6-15/h2-12,23H,1H3,(H,22,25)
InChIKeyWVJGJAKRKWPZDP-UHFFFAOYSA-N
XLogP5.13
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.40
LogP ≤ 55.13
H-Bond Donors ≤ 52
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

2,2,2-trichloroethyl N-[4-[4-[(4-bromophenyl)carbamoyl]-2-nitrophenyl]sulfanylphenyl]carbamate
CID 67040512
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
4-amino-N-[3-(methanesulfonamido)phenyl]-3-nitrobenzamide
CID 38323018
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-3-(methanesulfonamido)-4-methylbenzamide
CID 19062512
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 92695052
methyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878029
4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382
4-(4-fluorophenyl)sulfanyl-N',N'-dimethyl-3-nitrobenzohydrazide
CID 9164013
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide (CID 67040318) is N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide is CS(=O)(=O)Nc1ccc(Sc2ccc(C(=O)Nc3ccc(Br)cc3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide?
The InChIKey is WVJGJAKRKWPZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O5S2/c1-31(28,29)23-16-7-9-17(10-8-16)30-19-11-2-13(12-18(19)24(26)27)20(25)22-15-5-3-14(21)4-6-15/h2-12,23H,1H3,(H,22,25).
What are the key properties of N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide?
N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide has a molecular weight of 522.40 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[4-(methanesulfonamido)phenyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 67040318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).