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

C28H32F3N3O6S2 — CID 130338413

IUPACN-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C28H32F3N3O6S2/c1-39-13-14-40-27-18-22(41(2,35)36)8-9-25(27)32-12-4-5-21-17-23-24(33-20-10-15-42(37,38)16-11-20)6-3-7-26(23)34(21)19-28(29,30)31/h3,6-9,17-18,20,32-33H,10-16,19H2,1-2H3
InChIKeyFFDNZYUAYNKOJZ-UHFFFAOYSA-N
MW627.71 g/mol
LogP4.09
Rot. Bonds10

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

N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130338413) has the molecular formula C28H32F3N3O6S2 and a molecular weight of 627.71 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-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-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130338413
Molecular FormulaC28H32F3N3O6S2
Molecular Weight627.71 g/mol
Exact Mass627.17
IUPAC NameN-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCS(=O)(=O)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C28H32F3N3O6S2/c1-39-13-14-40-27-18-22(41(2,35)36)8-9-25(27)32-12-4-5-21-17-23-24(33-20-10-15-42(37,38)16-11-20)6-3-7-26(23)34(21)19-28(29,30)31/h3,6-9,17-18,20,32-33H,10-16,19H2,1-2H3
InChIKeyFFDNZYUAYNKOJZ-UHFFFAOYSA-N
XLogP4.09
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.71
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothian-4-yl)-2-[3-[4-methylsulfonyl-2-(trifluoromethoxy)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130357835
2-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-5-methylsulfonylbenzonitrile
CID 130338226
1-methoxy-3-[4-[[2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propan-2-ol
CID 169283926
4-[3-[4-[(1,1-dioxothian-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]-3-methoxy-N-methylbenzamide
CID 165373042
CID 169119506
CID 169119506
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-[(3R)-piperidin-3-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372873
cis-(1R,3S)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine
CID 165373025
trans-(1R,3R)-1-N-[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]cyclohexane-1,3-diamine
CID 165373019
2-[3-(4-methylsulfonyl-2-propoxyanilino)prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 165372854
2-[3-[2-(isocyanomethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-(1-propan-2-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 177279672
2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-pyridin-4-ylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130338188
2-[3-(2-methyl-4-methylsulfonylanilino)prop-1-ynyl]-N-(1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 130337922

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-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-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130338413) is N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COCCOc1cc(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-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is FFDNZYUAYNKOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O6S2/c1-39-13-14-40-27-18-22(41(2,35)36)8-9-25(27)32-12-4-5-21-17-23-24(33-20-10-15-42(37,38)16-11-20)6-3-7-26(23)34(21)19-28(29,30)31/h3,6-9,17-18,20,32-33H,10-16,19H2,1-2H3.
What are the key properties of N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 627.71 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130338413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).