CID 174537376

C21H28BN3O4S — CID 174537376

IUPAC—
SMILES[B]c1cc2cc(S(=O)(=O)C(C=C)N3CCN(C)CC3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BN3O4S/c1-6-19(24-11-9-23(5)10-12-24)30(27,28)16-7-8-17-15(13-16)14-18(22)25(17)20(26)29-21(2,3)4/h6-8,13-14,19H,1,9-12H2,2-5H3
InChIKeyDWABNFJJDDDZJG-UHFFFAOYSA-N
MW429.35 g/mol
LogP1.75
Rot. Bonds4

About CID 174537376

CID 174537376 (PubChem CID 174537376) has the molecular formula C21H28BN3O4S and a molecular weight of 429.35 g/mol.

Molecular Properties

Compound NameCID 174537376
PubChem CID174537376
Molecular FormulaC21H28BN3O4S
Molecular Weight429.35 g/mol
Exact Mass429.19
IUPAC Name—
SMILES[B]c1cc2cc(S(=O)(=O)C(C=C)N3CCN(C)CC3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BN3O4S/c1-6-19(24-11-9-23(5)10-12-24)30(27,28)16-7-8-17-15(13-16)14-18(22)25(17)20(26)29-21(2,3)4/h6-8,13-14,19H,1,9-12H2,2-5H3
InChIKeyDWABNFJJDDDZJG-UHFFFAOYSA-N
XLogP1.75
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174537376?
The IUPAC name of CID 174537376 (CID 174537376) is not available.
What is the SMILES notation for CID 174537376?
The canonical SMILES for CID 174537376 is [B]c1cc2cc(S(=O)(=O)C(C=C)N3CCN(C)CC3)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of CID 174537376?
The InChIKey is DWABNFJJDDDZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BN3O4S/c1-6-19(24-11-9-23(5)10-12-24)30(27,28)16-7-8-17-15(13-16)14-18(22)25(17)20(26)29-21(2,3)4/h6-8,13-14,19H,1,9-12H2,2-5H3.
What are the key properties of CID 174537376?
CID 174537376 has a molecular weight of 429.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174537376 is sourced from PubChem (CID 174537376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).