N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide

C21H31ClF3NO3S2Si — CID 58713200

IUPACN-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1sc2ccc(Cl)cc2c1C(F)(F)F
InChIInChI=1S/C21H31ClF3NO3S2Si/c1-8-11-26(13-14(2)29-32(6,7)20(3,4)5)31(27,28)19-18(21(23,24)25)16-12-15(22)9-10-17(16)30-19/h9-10,12,14H,8,11,13H2,1-7H3
InChIKeyPFONDYGIUNOLNL-UHFFFAOYSA-N
MW530.15 g/mol
LogP7.38
Rot. Bonds8

About N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide

N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide (PubChem CID 58713200) has the molecular formula C21H31ClF3NO3S2Si and a molecular weight of 530.15 g/mol. Its IUPAC name is N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
PubChem CID58713200
Molecular FormulaC21H31ClF3NO3S2Si
Molecular Weight530.15 g/mol
Exact Mass529.12
IUPAC NameN-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1sc2ccc(Cl)cc2c1C(F)(F)F
InChIInChI=1S/C21H31ClF3NO3S2Si/c1-8-11-26(13-14(2)29-32(6,7)20(3,4)5)31(27,28)19-18(21(23,24)25)16-12-15(22)9-10-17(16)30-19/h9-10,12,14H,8,11,13H2,1-7H3
InChIKeyPFONDYGIUNOLNL-UHFFFAOYSA-N
XLogP7.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.15
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide (CID 58713200) is N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide is CCCN(CC(C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1sc2ccc(Cl)cc2c1C(F)(F)F.
What is the InChIKey of N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is PFONDYGIUNOLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClF3NO3S2Si/c1-8-11-26(13-14(2)29-32(6,7)20(3,4)5)31(27,28)19-18(21(23,24)25)16-12-15(22)9-10-17(16)30-19/h9-10,12,14H,8,11,13H2,1-7H3.
What are the key properties of N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide?
N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 530.15 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-chloro-N-propyl-3-(trifluoromethyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).