CID 156713645

C23H26BN3O4S — CID 156713645

IUPAC—
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CC2(OB(O)c4cnc5[nH]ccc5c42)C3C)cc1
InChIInChI=1S/C23H26BN3O4S/c1-15-3-5-17(6-4-15)32(29,30)27-11-8-22(9-12-27)14-23(16(22)2)20-18-7-10-25-21(18)26-13-19(20)24(28)31-23/h3-7,10,13,16,28H,8-9,11-12,14H2,1-2H3,(H,25,26)
InChIKeyQACCPBRIZVNGKX-UHFFFAOYSA-N
MW451.36 g/mol
LogP2.30
Rot. Bonds2

About CID 156713645

CID 156713645 (PubChem CID 156713645) has the molecular formula C23H26BN3O4S and a molecular weight of 451.36 g/mol.

Molecular Properties

Compound NameCID 156713645
PubChem CID156713645
Molecular FormulaC23H26BN3O4S
Molecular Weight451.36 g/mol
Exact Mass451.17
IUPAC Name—
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)CC2(OB(O)c4cnc5[nH]ccc5c42)C3C)cc1
InChIInChI=1S/C23H26BN3O4S/c1-15-3-5-17(6-4-15)32(29,30)27-11-8-22(9-12-27)14-23(16(22)2)20-18-7-10-25-21(18)26-13-19(20)24(28)31-23/h3-7,10,13,16,28H,8-9,11-12,14H2,1-2H3,(H,25,26)
InChIKeyQACCPBRIZVNGKX-UHFFFAOYSA-N
XLogP2.30
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 156713720
CID 156713720
1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713759
CID 156713725
CID 156713725
1'-cyclohexylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713701
5-hydroxy-3',3'-dipropylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,1'-cyclobutane]
CID 156713607
5-hydroxy-1'-phenylsulfanylspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713799
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
CID 156713575
CID 156713575
3-(4-methylphenyl)sulfonyl-7,8,16,17-tetraoxa-3-azadispiro[5.2.69.26]heptadecane
CID 171355643
(3S,4R)-1-[4-(4,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]sulfonyl-4-[(5-methyl-2-pyridinyl)amino]piperidin-3-ol
CID 170280670
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1'-(4-methylphenyl)sulfonylspiro[cyclopenta[b]pyridine-7,4'-piperidine]
CID 71098992

Frequently Asked Questions

What is the IUPAC name of CID 156713645?
The IUPAC name of CID 156713645 (CID 156713645) is not available.
What is the SMILES notation for CID 156713645?
The canonical SMILES for CID 156713645 is Cc1ccc(S(=O)(=O)N2CCC3(CC2)CC2(OB(O)c4cnc5[nH]ccc5c42)C3C)cc1.
What is the InChIKey of CID 156713645?
The InChIKey is QACCPBRIZVNGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN3O4S/c1-15-3-5-17(6-4-15)32(29,30)27-11-8-22(9-12-27)14-23(16(22)2)20-18-7-10-25-21(18)26-13-19(20)24(28)31-23/h3-7,10,13,16,28H,8-9,11-12,14H2,1-2H3,(H,25,26).
What are the key properties of CID 156713645?
CID 156713645 has a molecular weight of 451.36 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156713645 is sourced from PubChem (CID 156713645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).