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

C17H17N3O5S — CID 25213683

IUPACN-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C[C@H](CC#N)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O5S/c1-25-15-8-6-13(7-9-15)12-14(10-11-18)19-26(23,24)17-5-3-2-4-16(17)20(21)22/h2-9,14,19H,10,12H2,1H3/t14-/m0/s1
InChIKeyXWYPAJWSLTYEGS-AWEZNQCLSA-N
MW375.41 g/mol
LogP2.41
Rot. Bonds8

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

N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 25213683) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID25213683
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
SMILESCOc1ccc(C[C@H](CC#N)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O5S/c1-25-15-8-6-13(7-9-15)12-14(10-11-18)19-26(23,24)17-5-3-2-4-16(17)20(21)22/h2-9,14,19H,10,12H2,1H3/t14-/m0/s1
InChIKeyXWYPAJWSLTYEGS-AWEZNQCLSA-N
XLogP2.41
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide (CID 25213683) is N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide is COc1ccc(C[C@H](CC#N)NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is XWYPAJWSLTYEGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-25-15-8-6-13(7-9-15)12-14(10-11-18)19-26(23,24)17-5-3-2-4-16(17)20(21)22/h2-9,14,19H,10,12H2,1H3/t14-/m0/s1.
What are the key properties of N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide?
N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-cyano-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 25213683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).