1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene

C18H20NO5S- — CID 57065059

IUPAC1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2ccc(N(C(C(=O)O)C(C)C)S(=O)[O-])cc2)cc1
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(20)21)19(25(22)23)15-8-4-13(5-9-15)14-6-10-16(24-3)11-7-14/h4-12,17H,1-3H3,(H,20,21)(H,22,23)/p-1
InChIKeyPNCXRLIVVCOHKK-UHFFFAOYSA-M
MW362.43 g/mol
LogP3.07
Rot. Bonds7

About 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene (PubChem CID 57065059) has the molecular formula C18H20NO5S- and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene.

Molecular Properties

Compound Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene
PubChem CID57065059
Molecular FormulaC18H20NO5S-
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene
SMILESCOc1ccc(-c2ccc(N(C(C(=O)O)C(C)C)S(=O)[O-])cc2)cc1
InChIInChI=1S/C18H21NO5S/c1-12(2)17(18(20)21)19(25(22)23)15-8-4-13(5-9-15)14-6-10-16(24-3)11-7-14/h4-12,17H,1-3H3,(H,20,21)(H,22,23)/p-1
InChIKeyPNCXRLIVVCOHKK-UHFFFAOYSA-M
XLogP3.07
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene?
The IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene (CID 57065059) is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene.
What is the SMILES notation for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene?
The canonical SMILES for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene is COc1ccc(-c2ccc(N(C(C(=O)O)C(C)C)S(=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene?
The InChIKey is PNCXRLIVVCOHKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO5S/c1-12(2)17(18(20)21)19(25(22)23)15-8-4-13(5-9-15)14-6-10-16(24-3)11-7-14/h4-12,17H,1-3H3,(H,20,21)(H,22,23)/p-1.
What are the key properties of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene?
1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene has a molecular weight of 362.43 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene is sourced from PubChem (CID 57065059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).