N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide

C16H18N2O6S — CID 177405776

IUPACN-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C[C@H](CO)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O6S/c1-24-14-8-6-12(7-9-14)10-13(11-19)17-25(22,23)16-5-3-2-4-15(16)18(20)21/h2-9,13,17,19H,10-11H2,1H3/t13-/m1/s1
InChIKeyBXTQGGYKRPUKRY-CYBMUJFWSA-N
MW366.40 g/mol
LogP1.49
Rot. Bonds8

About N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide

N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 177405776) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID177405776
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC NameN-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C[C@H](CO)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O6S/c1-24-14-8-6-12(7-9-14)10-13(11-19)17-25(22,23)16-5-3-2-4-15(16)18(20)21/h2-9,13,17,19H,10-11H2,1H3/t13-/m1/s1
InChIKeyBXTQGGYKRPUKRY-CYBMUJFWSA-N
XLogP1.49
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2S)-1-[benzyl-[(2S)-1-[benzyl-[(2S)-1-[benzyl-[(2S)-1-[benzyl-[(2S)-1-[benzyl-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]amino]-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 46242984
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
[(4R)-5-hydroxy-4-[(2-nitrophenyl)sulfonylamino]pentyl] acetate
CID 102051131
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
methyl (2S)-3-naphthalen-2-yl-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]butanoyl]amino]propanoate
CID 25131825
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
N-(1-hydroxy-3-phenylpropan-2-yl)-2-methoxy-5-methylbenzenesulfonamide
CID 110673571
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
N-[(2R,3S)-1,3-dihydroxy-3-methylpent-4-yn-2-yl]-2-nitrobenzenesulfonamide
CID 53253357

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide (CID 177405776) is N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide is COc1ccc(C[C@H](CO)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is BXTQGGYKRPUKRY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-24-14-8-6-12(7-9-14)10-13(11-19)17-25(22,23)16-5-3-2-4-15(16)18(20)21/h2-9,13,17,19H,10-11H2,1H3/t13-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 366.40 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 177405776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).