4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide

C16H17N3O4S — CID 96522392

IUPAC4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
SMILESC[S@@](=O)C[C@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H17N3O4S/c1-24(23)10-14(11-5-3-2-4-6-11)18-16(20)12-7-8-13(17)15(9-12)19(21)22/h2-9,14H,10,17H2,1H3,(H,18,20)/t14-,24+/m0/s1
InChIKeyGKISAJNMSAFZPU-LFPIHBKWSA-N
MW347.40 g/mol
LogP2.03
Rot. Bonds6

About 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide

4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide (PubChem CID 96522392) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
PubChem CID96522392
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide
SMILESC[S@@](=O)C[C@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H17N3O4S/c1-24(23)10-14(11-5-3-2-4-6-11)18-16(20)12-7-8-13(17)15(9-12)19(21)22/h2-9,14H,10,17H2,1H3,(H,18,20)/t14-,24+/m0/s1
InChIKeyGKISAJNMSAFZPU-LFPIHBKWSA-N
XLogP2.03
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
CID 110001808
3-chloro-4-hydroxy-N-[(1S)-2-[(S)-methylsulfinyl]-1-phenylethyl]benzamide
CID 95972136
4-amino-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60715123
4-amino-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 62154951
4-amino-N-(1-amino-1-oxopropan-2-yl)-3-nitrobenzamide
CID 60698727
N-(2-methylsulfinyl-1-phenylethyl)-3H-benzimidazole-5-carboxamide
CID 71980141
4-hydroxy-N-(2-methoxy-1-phenylethyl)-3-nitrobenzamide
CID 102561312
1-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-(4-nitrophenyl)urea
CID 97001130
4-amino-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 46578636
4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
4-amino-N-[1-(5-methylthiophen-2-yl)ethyl]-3-nitrobenzamide
CID 61355560
[(2R)-2-[(4-ethoxy-3-nitrobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8938097

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide?
The IUPAC name of 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide (CID 96522392) is 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide is C[S@@](=O)C[C@H](NC(=O)c1ccc(N)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide?
The InChIKey is GKISAJNMSAFZPU-LFPIHBKWSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-24(23)10-14(11-5-3-2-4-6-11)18-16(20)12-7-8-13(17)15(9-12)19(21)22/h2-9,14H,10,17H2,1H3,(H,18,20)/t14-,24+/m0/s1.
What are the key properties of 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide?
4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide has a molecular weight of 347.40 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R)-2-[(R)-methylsulfinyl]-1-phenylethyl]-3-nitrobenzamide is sourced from PubChem (CID 96522392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).