N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C27H30F3N3O5S2 — CID 130337837

IUPACN-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C27H30F3N3O5S2/c1-3-38-26-17-21(39(2,34)35)9-10-24(26)31-13-5-6-20-16-22-23(32-19-11-14-40(36,37)15-12-19)7-4-8-25(22)33(20)18-27(28,29)30/h4,7-10,16-17,19,31-32H,3,11-15,18H2,1-2H3
InChIKeyQFSDRSZPRSLXDC-UHFFFAOYSA-N
MW597.68 g/mol
LogP4.46
Rot. Bonds8

About N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine

N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337837) has the molecular formula C27H30F3N3O5S2 and a molecular weight of 597.68 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130337837
Molecular FormulaC27H30F3N3O5S2
Molecular Weight597.68 g/mol
Exact Mass597.16
IUPAC NameN-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C27H30F3N3O5S2/c1-3-38-26-17-21(39(2,34)35)9-10-24(26)31-13-5-6-20-16-22-23(32-19-11-14-40(36,37)15-12-19)7-4-8-25(22)33(20)18-27(28,29)30/h4,7-10,16-17,19,31-32H,3,11-15,18H2,1-2H3
InChIKeyQFSDRSZPRSLXDC-UHFFFAOYSA-N
XLogP4.46
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337837) is N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is CCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is QFSDRSZPRSLXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5S2/c1-3-38-26-17-21(39(2,34)35)9-10-24(26)31-13-5-6-20-16-22-23(32-19-11-14-40(36,37)15-12-19)7-4-8-25(22)33(20)18-27(28,29)30/h4,7-10,16-17,19,31-32H,3,11-15,18H2,1-2H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 597.68 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2-[3-(2-ethoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).