[3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate

C32H43F6N3O8S2 — CID 22085974

IUPAC[3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate
SMILESCCN(CC)c1ccc(CC(=O)OC(CS(=O)(=O)CS(=O)(=O)CC(OC(=O)Nc2ccc(N(CC)CC)cc2C)C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C32H43F6N3O8S2/c1-7-40(8-2)24-12-11-23(21(5)15-24)17-29(42)48-27(31(33,34)35)18-50(44,45)20-51(46,47)19-28(32(36,37)38)49-30(43)39-26-14-13-25(16-22(26)6)41(9-3)10-4/h11-16,27-28H,7-10,17-20H2,1-6H3,(H,39,43)
InChIKeyIJCZPGSJDFXTPN-UHFFFAOYSA-N
MW775.83 g/mol
LogP5.98
Rot. Bonds17

About [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate

[3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate (PubChem CID 22085974) has the molecular formula C32H43F6N3O8S2 and a molecular weight of 775.83 g/mol. Its IUPAC name is [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate.

Molecular Properties

Compound Name[3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate
PubChem CID22085974
Molecular FormulaC32H43F6N3O8S2
Molecular Weight775.83 g/mol
Exact Mass775.24
IUPAC Name[3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate
SMILESCCN(CC)c1ccc(CC(=O)OC(CS(=O)(=O)CS(=O)(=O)CC(OC(=O)Nc2ccc(N(CC)CC)cc2C)C(F)(F)F)C(F)(F)F)c(C)c1
InChIInChI=1S/C32H43F6N3O8S2/c1-7-40(8-2)24-12-11-23(21(5)15-24)17-29(42)48-27(31(33,34)35)18-50(44,45)20-51(46,47)19-28(32(36,37)38)49-30(43)39-26-14-13-25(16-22(26)6)41(9-3)10-4/h11-16,27-28H,7-10,17-20H2,1-6H3,(H,39,43)
InChIKeyIJCZPGSJDFXTPN-UHFFFAOYSA-N
XLogP5.98
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.83
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate with MolForge

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Related Compounds

methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955870
2-(2-hydroxyethylsulfonylmethylsulfonyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23399598
(1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964730
[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22086014
S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
CID 142101897
1-[4-(methanesulfonamido)phenyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955785
1-(4-butan-2-ylphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23514727
1-(4-methoxyphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22889588
2-[2-[[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamoyloxy]ethylsulfonylmethylsulfonyl]ethyl N-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]carbamate
CID 22948506
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948519

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate?
The IUPAC name of [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate (CID 22085974) is [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate.
What is the SMILES notation for [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate?
The canonical SMILES for [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate is CCN(CC)c1ccc(CC(=O)OC(CS(=O)(=O)CS(=O)(=O)CC(OC(=O)Nc2ccc(N(CC)CC)cc2C)C(F)(F)F)C(F)(F)F)c(C)c1.
What is the InChIKey of [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate?
The InChIKey is IJCZPGSJDFXTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F6N3O8S2/c1-7-40(8-2)24-12-11-23(21(5)15-24)17-29(42)48-27(31(33,34)35)18-50(44,45)20-51(46,47)19-28(32(36,37)38)49-30(43)39-26-14-13-25(16-22(26)6)41(9-3)10-4/h11-16,27-28H,7-10,17-20H2,1-6H3,(H,39,43).
What are the key properties of [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate?
[3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate has a molecular weight of 775.83 g/mol, XLogP of 5.98, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate is sourced from PubChem (CID 22085974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).