but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen

C29H33NO3S2 — CID 143364036

IUPACbut-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen
SMILESC=CCC.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C=O)c(-c4ccccc4)c3c2)cc1.[H][H]
InChIInChI=1S/C25H23NO3S2.C4H8.H2/c1-25(2,3)18-9-12-20(13-10-18)31(28,29)26-19-11-14-22-21(15-19)24(23(16-27)30-22)17-7-5-4-6-8-17;1-3-4-2;/h4-16,26H,1-3H3;3H,1,4H2,2H3;1H
InChIKeyBMGHLQMCODZGAZ-UHFFFAOYSA-N
MW507.72 g/mol
LogP8.31
Rot. Bonds6

About but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen

but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen (PubChem CID 143364036) has the molecular formula C29H33NO3S2 and a molecular weight of 507.72 g/mol. Its IUPAC name is but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Namebut-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen
PubChem CID143364036
Molecular FormulaC29H33NO3S2
Molecular Weight507.72 g/mol
Exact Mass507.19
IUPAC Namebut-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen
SMILESC=CCC.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C=O)c(-c4ccccc4)c3c2)cc1.[H][H]
InChIInChI=1S/C25H23NO3S2.C4H8.H2/c1-25(2,3)18-9-12-20(13-10-18)31(28,29)26-19-11-14-22-21(15-19)24(23(16-27)30-22)17-7-5-4-6-8-17;1-3-4-2;/h4-16,26H,1-3H3;3H,1,4H2,2H3;1H
InChIKeyBMGHLQMCODZGAZ-UHFFFAOYSA-N
XLogP8.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophen-2-yl] N-prop-2-enylcarbamate
CID 68864484
5-[(4-tert-butylphenyl)sulfonylamino]-N-cyclopentyl-3-phenyl-1-benzothiophene-2-carboxamide
CID 58770293
5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1-benzothiophene-2-carboxylic acid;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-N-pyridin-4-yl-1-benzothiophene-2-carboxamide
CID 158587790
4-tert-butyl-N-[4-(prop-2-enylamino)phenyl]benzenesulfonamide
CID 112980197
4-tert-butyl-N-[4-[4-[(4-tert-butylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 2486227
(E)-3-[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl]-N-[2-(2-hydroxyethylamino)ethyl]prop-2-enamide
CID 143542512
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
CID 68849323
4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
CID 143202698
4-tert-butyl-N-(3-formylphenyl)benzenesulfonamide
CID 1249997
5-[(4-tert-butylphenyl)sulfonylamino]-N-ethyl-3-phenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 25215285
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-(4-hydroxyphenyl)carbamate
CID 68850374
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] N-benzylcarbamate
CID 68848009

Frequently Asked Questions

What is the IUPAC name of but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen?
The IUPAC name of but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen (CID 143364036) is but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen?
The canonical SMILES for but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen is C=CCC.CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3sc(C=O)c(-c4ccccc4)c3c2)cc1.[H][H].
What is the InChIKey of but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen?
The InChIKey is BMGHLQMCODZGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3S2.C4H8.H2/c1-25(2,3)18-9-12-20(13-10-18)31(28,29)26-19-11-14-22-21(15-19)24(23(16-27)30-22)17-7-5-4-6-8-17;1-3-4-2;/h4-16,26H,1-3H3;3H,1,4H2,2H3;1H.
What are the key properties of but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen?
but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen has a molecular weight of 507.72 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;4-tert-butyl-N-(2-formyl-3-phenyl-1-benzothiophen-5-yl)benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 143364036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).