4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene

C21H22N2O5S2 — CID 118497695

IUPAC4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene
SMILESCc1ccc(N(c2ccc(CO)cc2N(c2ccc(C)cc2)S(=O)O)S(=O)O)cc1
InChIInChI=1S/C21H22N2O5S2/c1-15-3-8-18(9-4-15)22(29(25)26)20-12-7-17(14-24)13-21(20)23(30(27)28)19-10-5-16(2)6-11-19/h3-13,24H,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyUFFXANIPXNLPHJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.35
Rot. Bonds7

About 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene

4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene (PubChem CID 118497695) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene.

Molecular Properties

Compound Name4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene
PubChem CID118497695
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene
SMILESCc1ccc(N(c2ccc(CO)cc2N(c2ccc(C)cc2)S(=O)O)S(=O)O)cc1
InChIInChI=1S/C21H22N2O5S2/c1-15-3-8-18(9-4-15)22(29(25)26)20-12-7-17(14-24)13-21(20)23(30(27)28)19-10-5-16(2)6-11-19/h3-13,24H,14H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyUFFXANIPXNLPHJ-UHFFFAOYSA-N
XLogP4.35
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)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 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene?
The IUPAC name of 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene (CID 118497695) is 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene.
What is the SMILES notation for 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene?
The canonical SMILES for 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene is Cc1ccc(N(c2ccc(CO)cc2N(c2ccc(C)cc2)S(=O)O)S(=O)O)cc1.
What is the InChIKey of 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene?
The InChIKey is UFFXANIPXNLPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-15-3-8-18(9-4-15)22(29(25)26)20-12-7-17(14-24)13-21(20)23(30(27)28)19-10-5-16(2)6-11-19/h3-13,24H,14H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene?
4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene has a molecular weight of 446.55 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1,2-bis(4-methyl-N-sulfinoanilino)benzene is sourced from PubChem (CID 118497695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).