4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide

C17H17BrN2O4S — CID 96523716

IUPAC4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide
SMILESC[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17BrN2O4S/c1-11(12-4-7-14(8-5-12)25(3)24)19(2)17(21)13-6-9-15(18)16(10-13)20(22)23/h4-11H,1-3H3/t11-,25+/m0/s1
InChIKeyAAOWRSPNCDUAHK-JPQMIFPKSA-N
MW425.30 g/mol
LogP3.93
Rot. Bonds5

About 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide

4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide (PubChem CID 96523716) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide
PubChem CID96523716
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide
SMILESC[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17BrN2O4S/c1-11(12-4-7-14(8-5-12)25(3)24)19(2)17(21)13-6-9-15(18)16(10-13)20(22)23/h4-11H,1-3H3/t11-,25+/m0/s1
InChIKeyAAOWRSPNCDUAHK-JPQMIFPKSA-N
XLogP3.93
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-bromo-N-methyl-3-nitro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383562
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
N,3-dimethyl-N-[1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 134054215
N,4-dimethyl-3-nitro-N-(1-phenylethyl)benzamide
CID 46564802
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103188589
N,3-dimethyl-4-nitro-N-(1-phenylethyl)benzamide
CID 51188121
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
4-bromo-N-ethyl-N-(1-methoxypropan-2-yl)-3-nitrobenzamide
CID 60741118
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 55561209
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide (CID 96523716) is 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide is C[C@@H](c1ccc([S@@](C)=O)cc1)N(C)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide?
The InChIKey is AAOWRSPNCDUAHK-JPQMIFPKSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-11(12-4-7-14(8-5-12)25(3)24)19(2)17(21)13-6-9-15(18)16(10-13)20(22)23/h4-11H,1-3H3/t11-,25+/m0/s1.
What are the key properties of 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide?
4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide has a molecular weight of 425.30 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 96523716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).