(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

C16H15BrN2O4S — CID 2665494

IUPAC(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O4S/c1-10(24-13-6-3-11(17)4-7-13)16(20)18-14-9-12(19(21)22)5-8-15(14)23-2/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyVOWHLMIWPYHQJA-JTQLQIEISA-N
MW411.28 g/mol
LogP4.49
Rot. Bonds6

About (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 2665494) has the molecular formula C16H15BrN2O4S and a molecular weight of 411.28 g/mol. Its IUPAC name is (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID2665494
Molecular FormulaC16H15BrN2O4S
Molecular Weight411.28 g/mol
Exact Mass409.99
IUPAC Name(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1ccc(Br)cc1
InChIInChI=1S/C16H15BrN2O4S/c1-10(24-13-6-3-11(17)4-7-13)16(20)18-14-9-12(19(21)22)5-8-15(14)23-2/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1
InChIKeyVOWHLMIWPYHQJA-JTQLQIEISA-N
XLogP4.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
(2R)-2-(4-fluorophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2629172
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 93486233
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
(2S)-2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7816512
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 7965057
N-[4-[1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098044
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 23098524
N-(2-methoxy-5-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 4016198
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 46807006
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxy-4-nitrophenyl)propanamide
CID 9055678

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (CID 2665494) is (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)Sc1ccc(Br)cc1.
What is the InChIKey of (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is VOWHLMIWPYHQJA-JTQLQIEISA-N. The full InChI is InChI=1S/C16H15BrN2O4S/c1-10(24-13-6-3-11(17)4-7-13)16(20)18-14-9-12(19(21)22)5-8-15(14)23-2/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 411.28 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 2665494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).