N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide

C16H18N2O5S — CID 7062737

IUPACN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5S/c1-12(16(19)13-6-4-3-5-7-13)17(2)24(22,23)15-10-8-14(9-11-15)18(20)21/h3-12,16,19H,1-2H3/t12-,16+/m0/s1
InChIKeyXSMOERJRFABHMJ-BLLLJJGKSA-N
MW350.40 g/mol
LogP2.34
Rot. Bonds6

About N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide

N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide (PubChem CID 7062737) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
PubChem CID7062737
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O5S/c1-12(16(19)13-6-4-3-5-7-13)17(2)24(22,23)15-10-8-14(9-11-15)18(20)21/h3-12,16,19H,1-2H3/t12-,16+/m0/s1
InChIKeyXSMOERJRFABHMJ-BLLLJJGKSA-N
XLogP2.34
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.34
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

4-chloro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzenesulfonamide
CID 7062742
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648047
N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-4-nitrobenzenesulfonamide
CID 40648034
(3S)-3-[methyl-(4-nitrophenyl)sulfonylamino]butanoic acid
CID 16731907
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 54856792
(1S,2S,3S)-3-chloro-2-methyl-1-(4-nitrophenyl)-3-phenylpropan-1-ol
CID 101391114
N-(1-cyclopropylethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 47149207
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
(3S)-5-methyl-3-[methyl-(4-nitrophenyl)sulfonylamino]hexanoic acid
CID 16732198
phenacyl (2S)-3-methyl-2-[methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 45140419
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8801949
(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide (CID 7062737) is N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide is C[C@@H]([C@@H](O)c1ccccc1)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
The InChIKey is XSMOERJRFABHMJ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-12(16(19)13-6-4-3-5-7-13)17(2)24(22,23)15-10-8-14(9-11-15)18(20)21/h3-12,16,19H,1-2H3/t12-,16+/m0/s1.
What are the key properties of N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide?
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 7062737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).