2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile

C17H18N2O3S — CID 58540885

IUPAC2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1cc(C#N)c(N)c(OCc2ccccc2)c1
InChIInChI=1S/C17H18N2O3S/c1-12(2)23(20,21)15-8-14(10-18)17(19)16(9-15)22-11-13-6-4-3-5-7-13/h3-9,12H,11,19H2,1-2H3
InChIKeyMVLCJOQVASKPLB-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.90
Rot. Bonds5

About 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile

2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile (PubChem CID 58540885) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile
PubChem CID58540885
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile
SMILESCC(C)S(=O)(=O)c1cc(C#N)c(N)c(OCc2ccccc2)c1
InChIInChI=1S/C17H18N2O3S/c1-12(2)23(20,21)15-8-14(10-18)17(19)16(9-15)22-11-13-6-4-3-5-7-13/h3-9,12H,11,19H2,1-2H3
InChIKeyMVLCJOQVASKPLB-UHFFFAOYSA-N
XLogP2.90
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile?
The IUPAC name of 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile (CID 58540885) is 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile.
What is the SMILES notation for 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile?
The canonical SMILES for 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile is CC(C)S(=O)(=O)c1cc(C#N)c(N)c(OCc2ccccc2)c1.
What is the InChIKey of 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile?
The InChIKey is MVLCJOQVASKPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12(2)23(20,21)15-8-14(10-18)17(19)16(9-15)22-11-13-6-4-3-5-7-13/h3-9,12H,11,19H2,1-2H3.
What are the key properties of 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile?
2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile has a molecular weight of 330.41 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-phenylmethoxy-5-propan-2-ylsulfonylbenzonitrile is sourced from PubChem (CID 58540885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).