sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate

C71H98BrCl2N4NaO12S2 — CID 157276135

IUPACsodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate
SMILESC.CCC(Br)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl.CCCCCCCCCCCCc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccccc3)cc2Cl)cc1.CCCCCCCCCCCCc1ccc([S-](=O)=O)cc1.O.O.[Na+]
InChIInChI=1S/C35H45ClN2O5S.C18H29O2S.C17H16BrClN2O3.CH4.Na.2H2O/c1-3-5-6-7-8-9-10-11-12-14-17-26-20-22-28(23-21-26)44(42,43)33(4-2)35(41)37-30-25-32(39)31(24-29(30)36)38-34(40)27-18-15-13-16-19-27;1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21(19)20;1-2-11(18)17(24)20-13-9-15(22)14(8-12(13)19)21-16(23)10-6-4-3-5-7-10;;;;/h13,15-16,18-25,33,39H,3-12,14,17H2,1-2H3,(H,37,41)(H,38,40);13-16H,2-12H2,1H3;3-9,11,22H,2H2,1H3,(H,20,24)(H,21,23);1H4;;2*1H2/q;-1;;;+1;;
InChIKeyNEDIAVKILIGRBK-UHFFFAOYSA-N
MW1437.51 g/mol
LogP15.17
Rot. Bonds35

About sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate

sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate (PubChem CID 157276135) has the molecular formula C71H98BrCl2N4NaO12S2 and a molecular weight of 1437.51 g/mol. Its IUPAC name is sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate.

Molecular Properties

Compound Namesodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate
PubChem CID157276135
Molecular FormulaC71H98BrCl2N4NaO12S2
Molecular Weight1437.51 g/mol
Exact Mass1434.51
IUPAC Namesodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate
SMILESC.CCC(Br)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl.CCCCCCCCCCCCc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccccc3)cc2Cl)cc1.CCCCCCCCCCCCc1ccc([S-](=O)=O)cc1.O.O.[Na+]
InChIInChI=1S/C35H45ClN2O5S.C18H29O2S.C17H16BrClN2O3.CH4.Na.2H2O/c1-3-5-6-7-8-9-10-11-12-14-17-26-20-22-28(23-21-26)44(42,43)33(4-2)35(41)37-30-25-32(39)31(24-29(30)36)38-34(40)27-18-15-13-16-19-27;1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21(19)20;1-2-11(18)17(24)20-13-9-15(22)14(8-12(13)19)21-16(23)10-6-4-3-5-7-10;;;;/h13,15-16,18-25,33,39H,3-12,14,17H2,1-2H3,(H,37,41)(H,38,40);13-16H,2-12H2,1H3;3-9,11,22H,2H2,1H3,(H,20,24)(H,21,23);1H4;;2*1H2/q;-1;;;+1;;
InChIKeyNEDIAVKILIGRBK-UHFFFAOYSA-N
XLogP15.17
TPSA288.14 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001437.51
LogP ≤ 515.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate with MolForge

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Related Compounds

N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
CID 22955775
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate
CID 20742621
5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide
CID 20621937
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 90889339
N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
CID 20618135
N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide
CID 20576465
N-[2-chloro-4-(2-hydrazinylidenepropanoylamino)-5-hydroxyphenyl]-2-(4-chlorophenyl)sulfonylbutanamide
CID 59062155
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide
CID 54288614

Frequently Asked Questions

What is the IUPAC name of sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate?
The IUPAC name of sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate (CID 157276135) is sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate.
What is the SMILES notation for sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate?
The canonical SMILES for sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate is C.CCC(Br)C(=O)Nc1cc(O)c(NC(=O)c2ccccc2)cc1Cl.CCCCCCCCCCCCc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccccc3)cc2Cl)cc1.CCCCCCCCCCCCc1ccc([S-](=O)=O)cc1.O.O.[Na+].
What is the InChIKey of sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate?
The InChIKey is NEDIAVKILIGRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN2O5S.C18H29O2S.C17H16BrClN2O3.CH4.Na.2H2O/c1-3-5-6-7-8-9-10-11-12-14-17-26-20-22-28(23-21-26)44(42,43)33(4-2)35(41)37-30-25-32(39)31(24-29(30)36)38-34(40)27-18-15-13-16-19-27;1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)21(19)20;1-2-11(18)17(24)20-13-9-15(22)14(8-12(13)19)21-16(23)10-6-4-3-5-7-10;;;;/h13,15-16,18-25,33,39H,3-12,14,17H2,1-2H3,(H,37,41)(H,38,40);13-16H,2-12H2,1H3;3-9,11,22H,2H2,1H3,(H,20,24)(H,21,23);1H4;;2*1H2/q;-1;;;+1;;.
What are the key properties of sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate?
sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate has a molecular weight of 1437.51 g/mol, XLogP of 15.17, 35 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate is sourced from PubChem (CID 157276135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).