(S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide

C31H39FN2O4S2Si — CID 172994788

IUPAC(S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](c1cc(F)ccc1O[Si](C)(C)C(C)(C)C)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39FN2O4S2Si/c1-30(2,3)39(35)33-29(25-21-23(32)18-19-28(25)38-41(7,8)31(4,5)6)27-20-22-14-12-13-17-26(22)34(27)40(36,37)24-15-10-9-11-16-24/h9-21,29,33H,1-8H3/t29-,39-/m0/s1
InChIKeyUTJYFBDPOTUJBC-GSVGVPEKSA-N
MW614.88 g/mol
LogP7.54
Rot. Bonds8

About (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 172994788) has the molecular formula C31H39FN2O4S2Si and a molecular weight of 614.88 g/mol. Its IUPAC name is (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID172994788
Molecular FormulaC31H39FN2O4S2Si
Molecular Weight614.88 g/mol
Exact Mass614.21
IUPAC Name(S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@@H](c1cc(F)ccc1O[Si](C)(C)C(C)(C)C)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39FN2O4S2Si/c1-30(2,3)39(35)33-29(25-21-23(32)18-19-28(25)38-41(7,8)31(4,5)6)27-20-22-14-12-13-17-26(22)34(27)40(36,37)24-15-10-9-11-16-24/h9-21,29,33H,1-8H3/t29-,39-/m0/s1
InChIKeyUTJYFBDPOTUJBC-GSVGVPEKSA-N
XLogP7.54
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide (CID 172994788) is (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@@H](c1cc(F)ccc1O[Si](C)(C)C(C)(C)C)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is UTJYFBDPOTUJBC-GSVGVPEKSA-N. The full InChI is InChI=1S/C31H39FN2O4S2Si/c1-30(2,3)39(35)33-29(25-21-23(32)18-19-28(25)38-41(7,8)31(4,5)6)27-20-22-14-12-13-17-26(22)34(27)40(36,37)24-15-10-9-11-16-24/h9-21,29,33H,1-8H3/t29-,39-/m0/s1.
What are the key properties of (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 614.88 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(S)-[1-(benzenesulfonyl)indol-2-yl]-[2-[tert-butyl(dimethyl)silyl]oxy-5-fluorophenyl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 172994788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).