N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide

C19H22N2O6S — CID 97063277

IUPACN-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N[C@H](CO)C[C@H](O)c2ccccc2)cc1SC
InChIInChI=1S/C19H22N2O6S/c1-27-17-10-15(21(25)26)14(9-18(17)28-2)19(24)20-13(11-22)8-16(23)12-6-4-3-5-7-12/h3-7,9-10,13,16,22-23H,8,11H2,1-2H3,(H,20,24)/t13-,16-/m0/s1
InChIKeyPLTJKMNEJPRJCX-BBRMVZONSA-N
MW406.46 g/mol
LogP2.54
Rot. Bonds9

About N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide

N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide (PubChem CID 97063277) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
PubChem CID97063277
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC NameN-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide
SMILESCOc1cc([N+](=O)[O-])c(C(=O)N[C@H](CO)C[C@H](O)c2ccccc2)cc1SC
InChIInChI=1S/C19H22N2O6S/c1-27-17-10-15(21(25)26)14(9-18(17)28-2)19(24)20-13(11-22)8-16(23)12-6-4-3-5-7-12/h3-7,9-10,13,16,22-23H,8,11H2,1-2H3,(H,20,24)/t13-,16-/m0/s1
InChIKeyPLTJKMNEJPRJCX-BBRMVZONSA-N
XLogP2.54
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide?
The IUPAC name of N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide (CID 97063277) is N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide.
What is the SMILES notation for N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide?
The canonical SMILES for N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide is COc1cc([N+](=O)[O-])c(C(=O)N[C@H](CO)C[C@H](O)c2ccccc2)cc1SC.
What is the InChIKey of N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide?
The InChIKey is PLTJKMNEJPRJCX-BBRMVZONSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-27-17-10-15(21(25)26)14(9-18(17)28-2)19(24)20-13(11-22)8-16(23)12-6-4-3-5-7-12/h3-7,9-10,13,16,22-23H,8,11H2,1-2H3,(H,20,24)/t13-,16-/m0/s1.
What are the key properties of N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide?
N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide has a molecular weight of 406.46 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-1,4-dihydroxy-4-phenylbutan-2-yl]-4-methoxy-5-methylsulfanyl-2-nitrobenzamide is sourced from PubChem (CID 97063277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).