cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine

C21H28N2O6S — CID 70098521

IUPACcis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCCC[C@@H]2C(=O)O)cc1.NO
InChIInChI=1S/C21H25NO5S.H3NO/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24;1-2/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3,(H,23,24);2H,1H2/t19-,20+;/m0./s1
InChIKeyVZTNCMLACIESEJ-CMXBXVFLSA-N
MW436.53 g/mol
LogP2.86
Rot. Bonds7

About cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine

cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine (PubChem CID 70098521) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine.

Molecular Properties

Compound Namecis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
PubChem CID70098521
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Namecis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCCC[C@@H]2C(=O)O)cc1.NO
InChIInChI=1S/C21H25NO5S.H3NO/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24;1-2/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3,(H,23,24);2H,1H2/t19-,20+;/m0./s1
InChIKeyVZTNCMLACIESEJ-CMXBXVFLSA-N
XLogP2.86
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetic acid
CID 718840
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
N-(1-benzylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 10205113
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-[(1S,2R)-2-hydroxycyclohexyl]-4-methoxy-N-methylbenzenesulfonamide
CID 124758353
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carboxylic acid
CID 67614163
N-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
1-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxycyclopentane-1-carboxamide
CID 22907056
benzyl (2R)-2-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(4-methylcyclohexyl)amino]acetate
CID 54455403
N-benzyl-4-hydroxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 125115855
N,N-dibenzyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 27001178
1-[2-[benzyl-(4-methoxyphenyl)sulfonylamino]acetyl]piperidine-4-carboxamide
CID 126014254

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine?
The IUPAC name of cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine (CID 70098521) is cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine.
What is the SMILES notation for cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine?
The canonical SMILES for cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine is COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCCC[C@@H]2C(=O)O)cc1.NO.
What is the InChIKey of cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine?
The InChIKey is VZTNCMLACIESEJ-CMXBXVFLSA-N. The full InChI is InChI=1S/C21H25NO5S.H3NO/c1-27-17-11-13-18(14-12-17)28(25,26)22(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(23)24;1-2/h2-4,7-8,11-14,19-20H,5-6,9-10,15H2,1H3,(H,23,24);2H,1H2/t19-,20+;/m0./s1.
What are the key properties of cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine?
cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine has a molecular weight of 436.53 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid;hydroxylamine is sourced from PubChem (CID 70098521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).