1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene

C18H20NO5S- — CID 67110053

IUPAC1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene
SMILESCc1cc(-c2ccc(O)cc2)ccc1N(C(C(=O)O)C(C)C)S(=O)[O-]
InChIInChI=1S/C18H21NO5S/c1-11(2)17(18(21)22)19(25(23)24)16-9-6-14(10-12(16)3)13-4-7-15(20)8-5-13/h4-11,17,20H,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyQXAHYDNWUKBTBD-UHFFFAOYSA-M
MW362.43 g/mol
LogP3.08
Rot. Bonds6

About 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene (PubChem CID 67110053) 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-hydroxyphenyl)-2-methylbenzene.

Molecular Properties

Compound Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene
PubChem CID67110053
Molecular FormulaC18H20NO5S-
Molecular Weight362.43 g/mol
Exact Mass362.11
IUPAC Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene
SMILESCc1cc(-c2ccc(O)cc2)ccc1N(C(C(=O)O)C(C)C)S(=O)[O-]
InChIInChI=1S/C18H21NO5S/c1-11(2)17(18(21)22)19(25(23)24)16-9-6-14(10-12(16)3)13-4-7-15(20)8-5-13/h4-11,17,20H,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyQXAHYDNWUKBTBD-UHFFFAOYSA-M
XLogP3.08
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-hydroxyphenyl)-2-methylbenzene 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-hydroxyphenyl)-2-methylbenzene?
The IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene (CID 67110053) is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene.
What is the SMILES notation for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene?
The canonical SMILES for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene is Cc1cc(-c2ccc(O)cc2)ccc1N(C(C(=O)O)C(C)C)S(=O)[O-].
What is the InChIKey of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene?
The InChIKey is QXAHYDNWUKBTBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO5S/c1-11(2)17(18(21)22)19(25(23)24)16-9-6-14(10-12(16)3)13-4-7-15(20)8-5-13/h4-11,17,20H,1-3H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene?
1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene has a molecular weight of 362.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 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-hydroxyphenyl)-2-methylbenzene is sourced from PubChem (CID 67110053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).