lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane

C44H61BrCl2LiN5O8S2 — CID 158872015

IUPAClithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane
SMILESC1CCOC1.CCN(CC)c1ccc(Br)cc1.CCN(CC)c1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.CON(C)C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.C[C-](C)C.[Li+]
InChIInChI=1S/C17H19ClN2O3S.C10H14BrN.C9H11ClN2O4S.C4H8O.C4H9.Li/c1-3-20(4-2)14-8-5-12(6-9-14)17(21)13-7-10-15(18)16(11-13)24(19,22)23;1-3-12(4-2)10-7-5-9(11)6-8-10;1-12(16-2)9(13)6-3-4-7(10)8(5-6)17(11,14)15;1-2-4-5-3-1;1-4(2)3;/h5-11H,3-4H2,1-2H3,(H2,19,22,23);5-8H,3-4H2,1-2H3;3-5H,1-2H3,(H2,11,14,15);1-4H2;1-3H3;/q;;;;-1;+1
InChIKeyRPIXMFAKRGMPPJ-UHFFFAOYSA-N
MW1009.88 g/mol
LogP6.40
Rot. Bonds12

About lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane

lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane (PubChem CID 158872015) has the molecular formula C44H61BrCl2LiN5O8S2 and a molecular weight of 1009.88 g/mol. Its IUPAC name is lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane.

Molecular Properties

Compound Namelithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane
PubChem CID158872015
Molecular FormulaC44H61BrCl2LiN5O8S2
Molecular Weight1009.88 g/mol
Exact Mass1007.27
IUPAC Namelithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane
SMILESC1CCOC1.CCN(CC)c1ccc(Br)cc1.CCN(CC)c1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.CON(C)C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.C[C-](C)C.[Li+]
InChIInChI=1S/C17H19ClN2O3S.C10H14BrN.C9H11ClN2O4S.C4H8O.C4H9.Li/c1-3-20(4-2)14-8-5-12(6-9-14)17(21)13-7-10-15(18)16(11-13)24(19,22)23;1-3-12(4-2)10-7-5-9(11)6-8-10;1-12(16-2)9(13)6-3-4-7(10)8(5-6)17(11,14)15;1-2-4-5-3-1;1-4(2)3;/h5-11H,3-4H2,1-2H3,(H2,19,22,23);5-8H,3-4H2,1-2H3;3-5H,1-2H3,(H2,11,14,15);1-4H2;1-3H3;/q;;;;-1;+1
InChIKeyRPIXMFAKRGMPPJ-UHFFFAOYSA-N
XLogP6.40
TPSA182.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.88
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane with MolForge

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Related Compounds

2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide
CID 58107394
lithium;1-bromo-4-(trifluoromethoxy)benzene;butane;2-chloro-5-formylbenzenesulfonamide;2-chloro-5-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide;2-chloro-5-[4-(trifluoromethoxy)benzoyl]benzenesulfonamide;oxolane
CID 159442204
2-chloro-5-(4-pyrrolidin-1-ylbenzoyl)benzenesulfonamide
CID 58107415
aniline;5-(4-anilinobenzoyl)-2-chlorobenzenesulfonamide;5-(4-bromobenzoyl)-2-chlorobenzenesulfonamide
CID 158520289
ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
4-chloro-N-[(1-methoxycyclobutyl)methyl]-3-sulfamoylbenzamide
CID 103991217
methyl 4-(4-chloro-3-sulfamoylphenyl)-4-oxobutanoate
CID 23329129
4-chloro-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-sulfamoylbenzamide
CID 9107639
2-chloro-5-[4-(4-fluorophenyl)benzoyl]benzenesulfonamide
CID 58107414
4-chloro-N-(oxan-3-yl)-3-sulfamoylbenzamide
CID 63599170
N-butyl-4-chloro-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 52539969
4-chloro-N,N-dimethyl-3-morpholin-4-ylsulfonylbenzamide
CID 1092795

Frequently Asked Questions

What is the IUPAC name of lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane?
The IUPAC name of lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane (CID 158872015) is lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane.
What is the SMILES notation for lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane?
The canonical SMILES for lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane is C1CCOC1.CCN(CC)c1ccc(Br)cc1.CCN(CC)c1ccc(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.CON(C)C(=O)c1ccc(Cl)c(S(N)(=O)=O)c1.C[C-](C)C.[Li+].
What is the InChIKey of lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane?
The InChIKey is RPIXMFAKRGMPPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O3S.C10H14BrN.C9H11ClN2O4S.C4H8O.C4H9.Li/c1-3-20(4-2)14-8-5-12(6-9-14)17(21)13-7-10-15(18)16(11-13)24(19,22)23;1-3-12(4-2)10-7-5-9(11)6-8-10;1-12(16-2)9(13)6-3-4-7(10)8(5-6)17(11,14)15;1-2-4-5-3-1;1-4(2)3;/h5-11H,3-4H2,1-2H3,(H2,19,22,23);5-8H,3-4H2,1-2H3;3-5H,1-2H3,(H2,11,14,15);1-4H2;1-3H3;/q;;;;-1;+1.
What are the key properties of lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane?
lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane has a molecular weight of 1009.88 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-bromo-N,N-diethylaniline;2-chloro-5-[4-(diethylamino)benzoyl]benzenesulfonamide;4-chloro-N-methoxy-N-methyl-3-sulfamoylbenzamide;2-methylpropane;oxolane is sourced from PubChem (CID 158872015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).