2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate

C65H75ClF6N10O15S2 — CID 158912100

IUPAC2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate
SMILESCCc1ccc(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1.CN(C)CCO.Cc1cc(N(C)C(=O)OCCN(C)C)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H34F3N5O6S.C25H26F3N3O4S.C7H4ClNO4.C4H11NO/c1-20-18-23(36(4)27(39)42-16-15-35(2)3)9-8-21(20)10-17-44(40,41)37-13-11-28(12-14-37)26(38)33-25(34-28)22-6-5-7-24(19-22)43-29(30,31)32;1-3-18-7-8-19(17(2)15-18)9-14-36(33,34)31-12-10-24(11-13-31)23(32)29-22(30-24)20-5-4-6-21(16-20)35-25(26,27)28;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5(2)3-4-6/h5-10,17-19H,11-16H2,1-4H3,(H,33,34,38);4-9,14-16H,3,10-13H2,1-2H3,(H,29,30,32);1-4H;6H,3-4H2,1-2H3/b17-10+;14-9+;;
InChIKeyJGTVEBBOLGVOOK-RGNIGNLMSA-N
MW1449.94 g/mol
LogP9.78
Rot. Bonds19

About 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate

2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate (PubChem CID 158912100) has the molecular formula C65H75ClF6N10O15S2 and a molecular weight of 1449.94 g/mol. Its IUPAC name is 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate
PubChem CID158912100
Molecular FormulaC65H75ClF6N10O15S2
Molecular Weight1449.94 g/mol
Exact Mass1448.44
IUPAC Name2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate
SMILESCCc1ccc(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1.CN(C)CCO.Cc1cc(N(C)C(=O)OCCN(C)C)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H34F3N5O6S.C25H26F3N3O4S.C7H4ClNO4.C4H11NO/c1-20-18-23(36(4)27(39)42-16-15-35(2)3)9-8-21(20)10-17-44(40,41)37-13-11-28(12-14-37)26(38)33-25(34-28)22-6-5-7-24(19-22)43-29(30,31)32;1-3-18-7-8-19(17(2)15-18)9-14-36(33,34)31-12-10-24(11-13-31)23(32)29-22(30-24)20-5-4-6-21(16-20)35-25(26,27)28;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5(2)3-4-6/h5-10,17-19H,11-16H2,1-4H3,(H,33,34,38);4-9,14-16H,3,10-13H2,1-2H3,(H,29,30,32);1-4H;6H,3-4H2,1-2H3/b17-10+;14-9+;;
InChIKeyJGTVEBBOLGVOOK-RGNIGNLMSA-N
XLogP9.78
TPSA301.83 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001449.94
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate?
The IUPAC name of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate (CID 158912100) is 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate is CCc1ccc(/C=C/S(=O)(=O)N2CCC3(CC2)N=C(c2cccc(OC(F)(F)F)c2)NC3=O)c(C)c1.CN(C)CCO.Cc1cc(N(C)C(=O)OCCN(C)C)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)N=C(c1cccc(OC(F)(F)F)c1)NC2=O.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate?
The InChIKey is JGTVEBBOLGVOOK-RGNIGNLMSA-N. The full InChI is InChI=1S/C29H34F3N5O6S.C25H26F3N3O4S.C7H4ClNO4.C4H11NO/c1-20-18-23(36(4)27(39)42-16-15-35(2)3)9-8-21(20)10-17-44(40,41)37-13-11-28(12-14-37)26(38)33-25(34-28)22-6-5-7-24(19-22)43-29(30,31)32;1-3-18-7-8-19(17(2)15-18)9-14-36(33,34)31-12-10-24(11-13-31)23(32)29-22(30-24)20-5-4-6-21(16-20)35-25(26,27)28;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-5(2)3-4-6/h5-10,17-19H,11-16H2,1-4H3,(H,33,34,38);4-9,14-16H,3,10-13H2,1-2H3,(H,29,30,32);1-4H;6H,3-4H2,1-2H3/b17-10+;14-9+;;.
What are the key properties of 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate?
2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate has a molecular weight of 1449.94 g/mol, XLogP of 9.78, 19 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethanol;2-(dimethylamino)ethyl N-methyl-N-[3-methyl-4-[(E)-2-[[4-oxo-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]phenyl]carbamate;8-[(E)-2-(4-ethyl-2-methylphenyl)ethenyl]sulfonyl-2-[3-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 158912100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).