2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane

C26H31NO4S — CID 18320535

IUPAC2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cc(OC)cc(N(c2ccc(C)cc2)S(=O)O)c1
InChIInChI=1S/C26H31NO4S/c1-16-4-6-22(7-5-16)27(32(28)29)23-13-21(14-24(15-23)30-2)26(31-3)25-19-9-17-8-18(11-19)12-20(25)10-17/h4-7,13-15,17-20H,8-12H2,1-3H3,(H,28,29)/b26-25-
InChIKeyKHNPNNKPGNSYGK-QPLCGJKRSA-N
MW453.60 g/mol
LogP6.09
Rot. Bonds6

About 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane

2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane (PubChem CID 18320535) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane.

Molecular Properties

Compound Name2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane
PubChem CID18320535
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Name2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane
SMILESCOC(=C1C2CC3CC(C2)CC1C3)c1cc(OC)cc(N(c2ccc(C)cc2)S(=O)O)c1
InChIInChI=1S/C26H31NO4S/c1-16-4-6-22(7-5-16)27(32(28)29)23-13-21(14-24(15-23)30-2)26(31-3)25-19-9-17-8-18(11-19)12-20(25)10-17/h4-7,13-15,17-20H,8-12H2,1-3H3,(H,28,29)/b26-25-
InChIKeyKHNPNNKPGNSYGK-QPLCGJKRSA-N
XLogP6.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane?
The IUPAC name of 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane (CID 18320535) is 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane.
What is the SMILES notation for 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane?
The canonical SMILES for 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane is COC(=C1C2CC3CC(C2)CC1C3)c1cc(OC)cc(N(c2ccc(C)cc2)S(=O)O)c1.
What is the InChIKey of 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane?
The InChIKey is KHNPNNKPGNSYGK-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-16-4-6-22(7-5-16)27(32(28)29)23-13-21(14-24(15-23)30-2)26(31-3)25-19-9-17-8-18(11-19)12-20(25)10-17/h4-7,13-15,17-20H,8-12H2,1-3H3,(H,28,29)/b26-25-.
What are the key properties of 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane?
2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane has a molecular weight of 453.60 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy-[3-methoxy-5-(4-methyl-N-sulfinoanilino)phenyl]methylidene]adamantane is sourced from PubChem (CID 18320535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).