CID 156713720

C18H24BN3O4S — CID 156713720

IUPAC—
SMILESCCCS(=O)(=O)N1CCC2(C1)CC1(OB(O)c3cnc4[nH]ccc4c31)C2C
InChIInChI=1S/C18H24BN3O4S/c1-3-8-27(24,25)22-7-5-17(11-22)10-18(12(17)2)15-13-4-6-20-16(13)21-9-14(15)19(23)26-18/h4,6,9,12,23H,3,5,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyKARRGCBXEQEBMH-UHFFFAOYSA-N
MW389.29 g/mol
LogP0.95
Rot. Bonds3

About CID 156713720

CID 156713720 (PubChem CID 156713720) has the molecular formula C18H24BN3O4S and a molecular weight of 389.29 g/mol.

Molecular Properties

Compound NameCID 156713720
PubChem CID156713720
Molecular FormulaC18H24BN3O4S
Molecular Weight389.29 g/mol
Exact Mass389.16
IUPAC Name—
SMILESCCCS(=O)(=O)N1CCC2(C1)CC1(OB(O)c3cnc4[nH]ccc4c31)C2C
InChIInChI=1S/C18H24BN3O4S/c1-3-8-27(24,25)22-7-5-17(11-22)10-18(12(17)2)15-13-4-6-20-16(13)21-9-14(15)19(23)26-18/h4,6,9,12,23H,3,5,7-8,10-11H2,1-2H3,(H,20,21)
InChIKeyKARRGCBXEQEBMH-UHFFFAOYSA-N
XLogP0.95
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 50.95
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 156713645
CID 156713645
CID 156713785
CID 156713785
CID 156713710
CID 156713710
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
1',1'-diethyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-cyclohexane]
CID 156713716
5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713660
CID 156713575
CID 156713575
CID 156713665
CID 156713665
N-methyl-N-[(7R)-5-propylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911566

Frequently Asked Questions

What is the IUPAC name of CID 156713720?
The IUPAC name of CID 156713720 (CID 156713720) is not available.
What is the SMILES notation for CID 156713720?
The canonical SMILES for CID 156713720 is CCCS(=O)(=O)N1CCC2(C1)CC1(OB(O)c3cnc4[nH]ccc4c31)C2C.
What is the InChIKey of CID 156713720?
The InChIKey is KARRGCBXEQEBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BN3O4S/c1-3-8-27(24,25)22-7-5-17(11-22)10-18(12(17)2)15-13-4-6-20-16(13)21-9-14(15)19(23)26-18/h4,6,9,12,23H,3,5,7-8,10-11H2,1-2H3,(H,20,21).
What are the key properties of CID 156713720?
CID 156713720 has a molecular weight of 389.29 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156713720 is sourced from PubChem (CID 156713720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).