CID 88947150

C16H15BN2O5S2 — CID 88947150

IUPAC—
SMILES[B]c1ccc(C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)N3CCC3)c2)cc1
InChIInChI=1S/C16H15BN2O5S2/c17-13-7-5-12(6-8-13)16(20)18-25(21,22)14-3-1-4-15(11-14)26(23,24)19-9-2-10-19/h1,3-8,11H,2,9-10H2,(H,18,20)
InChIKeyVFUSRXDTDBCBOX-UHFFFAOYSA-N
MW390.25 g/mol
LogP-0.01
Rot. Bonds5

About CID 88947150

CID 88947150 (PubChem CID 88947150) has the molecular formula C16H15BN2O5S2 and a molecular weight of 390.25 g/mol.

Molecular Properties

Compound NameCID 88947150
PubChem CID88947150
Molecular FormulaC16H15BN2O5S2
Molecular Weight390.25 g/mol
Exact Mass390.05
IUPAC Name—
SMILES[B]c1ccc(C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)N3CCC3)c2)cc1
InChIInChI=1S/C16H15BN2O5S2/c17-13-7-5-12(6-8-13)16(20)18-25(21,22)14-3-1-4-15(11-14)26(23,24)19-9-2-10-19/h1,3-8,11H,2,9-10H2,(H,18,20)
InChIKeyVFUSRXDTDBCBOX-UHFFFAOYSA-N
XLogP-0.01
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(azetidin-1-ylsulfonyl)phenyl]sulfonyl-4-(1,1,2,2,2-pentafluoroethyl)benzamide
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CID 2567588
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
N-[3-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzamide
CID 7929786
3-pyrrolidin-1-ylsulfonylbenzoyl chloride
CID 18801888
3-[(3-pyrrolidin-1-ylsulfonylphenyl)sulfamoyl]benzoate
CID 8015545
4-[(4-methylphenyl)sulfamoyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3291501
N-[3-[(2-chlorophenyl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 5101960
N'-(4-acetylphenyl)sulfonyl-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 26969406
4-(azepan-1-ylsulfonyl)-N'-(benzenesulfonyl)benzohydrazide
CID 1428605
N'-(3-chlorobenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 7742373
3-(azetidin-1-ylsulfonyl)aniline
CID 130546539

Frequently Asked Questions

What is the IUPAC name of CID 88947150?
The IUPAC name of CID 88947150 (CID 88947150) is not available.
What is the SMILES notation for CID 88947150?
The canonical SMILES for CID 88947150 is [B]c1ccc(C(=O)NS(=O)(=O)c2cccc(S(=O)(=O)N3CCC3)c2)cc1.
What is the InChIKey of CID 88947150?
The InChIKey is VFUSRXDTDBCBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BN2O5S2/c17-13-7-5-12(6-8-13)16(20)18-25(21,22)14-3-1-4-15(11-14)26(23,24)19-9-2-10-19/h1,3-8,11H,2,9-10H2,(H,18,20).
What are the key properties of CID 88947150?
CID 88947150 has a molecular weight of 390.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88947150 is sourced from PubChem (CID 88947150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).