CID 159274649

C38H47BCl2LiN6O8S2 — CID 159274649

IUPAC—
SMILESC1CCOC1.CCOC(=O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1.O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(CO)C2.[B].[H-].[Li+]
InChIInChI=1S/C18H20ClN3O4S.C16H18ClN3O3S.C4H8O.B.Li.H/c1-2-26-18(23)11-7-13-9-16-15(10-20-21-16)17(8-11)22(13)27(24,25)14-5-3-12(19)4-6-14;17-11-1-3-13(4-2-11)24(22,23)20-12-5-10(9-21)6-16(20)14-8-18-19-15(14)7-12;1-2-4-5-3-1;;;/h3-6,10-11,13,17H,2,7-9H2,1H3,(H,20,21);1-4,8,10,12,16,21H,5-7,9H2,(H,18,19);1-4H2;;;/q;;;;+1;-1
InChIKeyRZKMVFSDAXLKED-UHFFFAOYSA-N
MW868.62 g/mol
LogP2.35
Rot. Bonds7

About CID 159274649

CID 159274649 (PubChem CID 159274649) has the molecular formula C38H47BCl2LiN6O8S2 and a molecular weight of 868.62 g/mol.

Molecular Properties

Compound NameCID 159274649
PubChem CID159274649
Molecular FormulaC38H47BCl2LiN6O8S2
Molecular Weight868.62 g/mol
Exact Mass867.25
IUPAC Name—
SMILESC1CCOC1.CCOC(=O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1.O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(CO)C2.[B].[H-].[Li+]
InChIInChI=1S/C18H20ClN3O4S.C16H18ClN3O3S.C4H8O.B.Li.H/c1-2-26-18(23)11-7-13-9-16-15(10-20-21-16)17(8-11)22(13)27(24,25)14-5-3-12(19)4-6-14;17-11-1-3-13(4-2-11)24(22,23)20-12-5-10(9-21)6-16(20)14-8-18-19-15(14)7-12;1-2-4-5-3-1;;;/h3-6,10-11,13,17H,2,7-9H2,1H3,(H,20,21);1-4,8,10,12,16,21H,5-7,9H2,(H,18,19);1-4H2;;;/q;;;;+1;-1
InChIKeyRZKMVFSDAXLKED-UHFFFAOYSA-N
XLogP2.35
TPSA187.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500868.62
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
12-(4-chlorophenyl)sulfonyl-10-prop-1-ynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45487093
12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 67308143
4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole
CID 45279600
ethyl (6R)-5-(4-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-6-carboxylate
CID 59342366
ethyl (6S)-5-(4-chlorophenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-6-carboxylate
CID 59342363
6-(4-chlorophenyl)-5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 16730481
[5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate
CID 16730797
ethyl (3R)-1-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperidine-3-carboxylate
CID 41244131
ethyl 1-(4-chlorophenyl)sulfonyl-6-ethyl-4-oxopiperidine-2-carboxylate
CID 59342392
5-(4-chlorophenyl)sulfonyl-4,6-bis(2,2-difluoroethenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
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Frequently Asked Questions

What is the IUPAC name of CID 159274649?
The IUPAC name of CID 159274649 (CID 159274649) is not available.
What is the SMILES notation for CID 159274649?
The canonical SMILES for CID 159274649 is C1CCOC1.CCOC(=O)C1CC2Cc3[nH]ncc3C(C1)N2S(=O)(=O)c1ccc(Cl)cc1.O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(CO)C2.[B].[H-].[Li+].
What is the InChIKey of CID 159274649?
The InChIKey is RZKMVFSDAXLKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S.C16H18ClN3O3S.C4H8O.B.Li.H/c1-2-26-18(23)11-7-13-9-16-15(10-20-21-16)17(8-11)22(13)27(24,25)14-5-3-12(19)4-6-14;17-11-1-3-13(4-2-11)24(22,23)20-12-5-10(9-21)6-16(20)14-8-18-19-15(14)7-12;1-2-4-5-3-1;;;/h3-6,10-11,13,17H,2,7-9H2,1H3,(H,20,21);1-4,8,10,12,16,21H,5-7,9H2,(H,18,19);1-4H2;;;/q;;;;+1;-1.
What are the key properties of CID 159274649?
CID 159274649 has a molecular weight of 868.62 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159274649 is sourced from PubChem (CID 159274649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).