CID 174043904

C31H37BN4O5S — CID 174043904

IUPAC—
SMILES[B]c1c(NS(=O)(=O)c2ccccc2-c2ccc(CN3C(=O)C4(CCCC4)N=C3CCCC)cc2COCC)noc1C
InChIInChI=1S/C31H37BN4O5S/c1-4-6-13-27-33-31(16-9-10-17-31)30(37)36(27)19-22-14-15-24(23(18-22)20-40-5-2)25-11-7-8-12-26(25)42(38,39)35-29-28(32)21(3)41-34-29/h7-8,11-12,14-15,18H,4-6,9-10,13,16-17,19-20H2,1-3H3,(H,34,35)
InChIKeyZTAKITYLVADLKQ-UHFFFAOYSA-N
MW588.54 g/mol
LogP5.02
Rot. Bonds12

About CID 174043904

CID 174043904 (PubChem CID 174043904) has the molecular formula C31H37BN4O5S and a molecular weight of 588.54 g/mol.

Molecular Properties

Compound NameCID 174043904
PubChem CID174043904
Molecular FormulaC31H37BN4O5S
Molecular Weight588.54 g/mol
Exact Mass588.26
IUPAC Name—
SMILES[B]c1c(NS(=O)(=O)c2ccccc2-c2ccc(CN3C(=O)C4(CCCC4)N=C3CCCC)cc2COCC)noc1C
InChIInChI=1S/C31H37BN4O5S/c1-4-6-13-27-33-31(16-9-10-17-31)30(37)36(27)19-22-14-15-24(23(18-22)20-40-5-2)25-11-7-8-12-26(25)42(38,39)35-29-28(32)21(3)41-34-29/h7-8,11-12,14-15,18H,4-6,9-10,13,16-17,19-20H2,1-3H3,(H,34,35)
InChIKeyZTAKITYLVADLKQ-UHFFFAOYSA-N
XLogP5.02
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 174043904 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-4,5-dimethoxybenzenesulfonamide
CID 22574677
2-[4-[[2-butyl-8-(cyclohexanecarbonyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414112
2-[4-[[2-(cyclobutylmethyl)-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414760
2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170353522
2-[4-[[(5R)-2-butyl-9-(1-fluorocyclopentanecarbonyl)-4-oxo-1,3,9-triazaspiro[4.5]dec-1-en-3-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170414527
2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170416623
N-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-(ethoxymethyl)phenyl]phenyl]sulfonylformamide
CID 174348205
N-[[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(4,5-dimethyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]methyl]-N-methylbutanamide
CID 54470438
2-[5-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-[2-[(4-chloro-5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]phenyl]-N,N-dimethylacetamide
CID 171572204
2-[4-[[(4S)-2-butyl-4-ethyl-4-(2-methoxyethyl)-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170416591
2-[4-[[2-butyl-4-ethyl-4-(2-fluoroethyl)-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170353636
2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-2-ethylphenyl]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 22574784

Frequently Asked Questions

What is the IUPAC name of CID 174043904?
The IUPAC name of CID 174043904 (CID 174043904) is not available.
What is the SMILES notation for CID 174043904?
The canonical SMILES for CID 174043904 is [B]c1c(NS(=O)(=O)c2ccccc2-c2ccc(CN3C(=O)C4(CCCC4)N=C3CCCC)cc2COCC)noc1C.
What is the InChIKey of CID 174043904?
The InChIKey is ZTAKITYLVADLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BN4O5S/c1-4-6-13-27-33-31(16-9-10-17-31)30(37)36(27)19-22-14-15-24(23(18-22)20-40-5-2)25-11-7-8-12-26(25)42(38,39)35-29-28(32)21(3)41-34-29/h7-8,11-12,14-15,18H,4-6,9-10,13,16-17,19-20H2,1-3H3,(H,34,35).
What are the key properties of CID 174043904?
CID 174043904 has a molecular weight of 588.54 g/mol, XLogP of 5.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174043904 is sourced from PubChem (CID 174043904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).