N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide

C24H35F2NO2SSi — CID 101186860

IUPACN-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide
SMILESCC#CCN(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H35F2NO2SSi/c1-9-10-15-27(30(28,29)22-13-11-21(8)12-14-22)17-23(16-24(25)26)31(18(2)3,19(4)5)20(6)7/h11-14,18-20H,15,17H2,1-8H3
InChIKeyUPFVIGCGFSMIJI-UHFFFAOYSA-N
MW467.70 g/mol
LogP6.53
Rot. Bonds9

About N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide

N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide (PubChem CID 101186860) has the molecular formula C24H35F2NO2SSi and a molecular weight of 467.70 g/mol. Its IUPAC name is N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide
PubChem CID101186860
Molecular FormulaC24H35F2NO2SSi
Molecular Weight467.70 g/mol
Exact Mass467.21
IUPAC NameN-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide
SMILESCC#CCN(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H35F2NO2SSi/c1-9-10-15-27(30(28,29)22-13-11-21(8)12-14-22)17-23(16-24(25)26)31(18(2)3,19(4)5)20(6)7/h11-14,18-20H,15,17H2,1-8H3
InChIKeyUPFVIGCGFSMIJI-UHFFFAOYSA-N
XLogP6.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

50487-72-4
CID 351447
N-tert-butyl-N-(difluoromethyl)-4-methylbenzenesulfonamide
CID 710706
4-Methyl-N,N-diprop-2-yn-1-ylbenzenesulfonamide
CID 329147
N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 11328499
[7,7-Difluoro-3-(4-methylphenyl)sulfonyl-8-propyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
CID 101186859
[7,7-Difluoro-8-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
CID 101186866
N-cinnamyl-4-methyl-N-(2-propynyl)benzenesulfonamide
CID 852576
Benzenesulfonamide, 4-methyl-N-2-propenyl-N-2-propynyl-
CID 7099150
N,N-di(but-2-yn-1-yl)-4-methylbenzenesulfonamide
CID 10826269
Benzenesulfonamide, N-2-butynyl-4-methyl-N-2-propenyl-
CID 10956393
Pfukrzhfigetcy-uhfffaoysa-
CID 11067344
[7,7-Difluoro-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octa-1(8),5-dien-5-yl]-tri(propan-2-yl)silane
CID 11236360

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide (CID 101186860) is N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide is CC#CCN(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide?
The InChIKey is UPFVIGCGFSMIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F2NO2SSi/c1-9-10-15-27(30(28,29)22-13-11-21(8)12-14-22)17-23(16-24(25)26)31(18(2)3,19(4)5)20(6)7/h11-14,18-20H,15,17H2,1-8H3.
What are the key properties of N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide?
N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide has a molecular weight of 467.70 g/mol, XLogP of 6.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-N-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 101186860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).