N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide

C20H24N2O4S — CID 75477336

IUPACN-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC[C@@H](CO)N(Cc1ccccc1)C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O4S/c1-3-17(14-23)21(13-16-7-5-4-6-8-16)20(24)15(2)27-19-11-9-18(10-12-19)22(25)26/h4-12,15,17,23H,3,13-14H2,1-2H3/t15?,17-/m0/s1
InChIKeyGZVCVMAOKADFPK-LWKPJOBUSA-N
MW388.49 g/mol
LogP3.88
Rot. Bonds9

About N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide

N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 75477336) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID75477336
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC NameN-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC[C@@H](CO)N(Cc1ccccc1)C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O4S/c1-3-17(14-23)21(13-16-7-5-4-6-8-16)20(24)15(2)27-19-11-9-18(10-12-19)22(25)26/h4-12,15,17,23H,3,13-14H2,1-2H3/t15?,17-/m0/s1
InChIKeyGZVCVMAOKADFPK-LWKPJOBUSA-N
XLogP3.88
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.88
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-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174811
N-benzyl-N-(1-hydroxy-3-methylpentan-2-yl)carbamate
CID 57368596
2-(4-nitrophenyl)sulfanylpropanoyl chloride
CID 82041787
N,N-dibenzyl-2-(4-methylphenyl)sulfanylpropanamide
CID 3933523
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(4-nitrophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 55358667
N-[2-[[acetyl(ethyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55672861
[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357258
(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393101
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393094
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55614379
3-(4-nitrophenyl)sulfanylpentanoic acid
CID 63098950

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 75477336) is N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide is CC[C@@H](CO)N(Cc1ccccc1)C(=O)C(C)Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is GZVCVMAOKADFPK-LWKPJOBUSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-17(14-23)21(13-16-7-5-4-6-8-16)20(24)15(2)27-19-11-9-18(10-12-19)22(25)26/h4-12,15,17,23H,3,13-14H2,1-2H3/t15?,17-/m0/s1.
What are the key properties of N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 388.49 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S)-1-hydroxybutan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 75477336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).