1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid

C31H32F3N5O6S — CID 87458798

IUPAC1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCn1ccc2cc(C(=O)NC#N)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O4S.C2HF3O2/c1-29(2,14-16-34-15-13-21-17-23(11-12-26(21)34)28(36)31-20-30)32-19-27(35)22-7-6-8-24(18-22)33-39(37,38)25-9-4-3-5-10-25;3-2(4,5)1(6)7/h3-13,15,17-18,27,32-33,35H,14,16,19H2,1-2H3,(H,31,36);(H,6,7)/t27-;/m0./s1
InChIKeyMIOQHLZCLIFQHU-YCBFMBTMSA-N
MW659.69 g/mol
LogP4.78
Rot. Bonds11

About 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid

1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87458798) has the molecular formula C31H32F3N5O6S and a molecular weight of 659.69 g/mol. Its IUPAC name is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87458798
Molecular FormulaC31H32F3N5O6S
Molecular Weight659.69 g/mol
Exact Mass659.20
IUPAC Name1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(CCn1ccc2cc(C(=O)NC#N)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O4S.C2HF3O2/c1-29(2,14-16-34-15-13-21-17-23(11-12-26(21)34)28(36)31-20-30)32-19-27(35)22-7-6-8-24(18-22)33-39(37,38)25-9-4-3-5-10-25;3-2(4,5)1(6)7/h3-13,15,17-18,27,32-33,35H,14,16,19H2,1-2H3,(H,31,36);(H,6,7)/t27-;/m0./s1
InChIKeyMIOQHLZCLIFQHU-YCBFMBTMSA-N
XLogP4.78
TPSA173.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.69
LogP ≤ 54.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 87458798) is 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(CCn1ccc2cc(C(=O)NC#N)ccc21)NC[C@H](O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MIOQHLZCLIFQHU-YCBFMBTMSA-N. The full InChI is InChI=1S/C29H31N5O4S.C2HF3O2/c1-29(2,14-16-34-15-13-21-17-23(11-12-26(21)34)28(36)31-20-30)32-19-27(35)22-7-6-8-24(18-22)33-39(37,38)25-9-4-3-5-10-25;3-2(4,5)1(6)7/h3-13,15,17-18,27,32-33,35H,14,16,19H2,1-2H3,(H,31,36);(H,6,7)/t27-;/m0./s1.
What are the key properties of 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid?
1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 659.69 g/mol, XLogP of 4.78, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R)-2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]-N-cyanoindole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87458798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).