N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide

C22H23NO3S2 — CID 2809020

IUPACN-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide
SMILESCC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23NO3S2/c1-15(24)21-19(23-28(25,26)18-8-6-5-7-9-18)14-20(27-21)16-10-12-17(13-11-16)22(2,3)4/h5-14,23H,1-4H3
InChIKeyKGOVHTHIBLAJMO-UHFFFAOYSA-N
MW413.56 g/mol
LogP5.72
Rot. Bonds5

About N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide

N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide (PubChem CID 2809020) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide
PubChem CID2809020
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC NameN-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide
SMILESCC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23NO3S2/c1-15(24)21-19(23-28(25,26)18-8-6-5-7-9-18)14-20(27-21)16-10-12-17(13-11-16)22(2,3)4/h5-14,23H,1-4H3
InChIKeyKGOVHTHIBLAJMO-UHFFFAOYSA-N
XLogP5.72
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]acetamide
CID 2809013
methyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040700
5-(3-acetamidophenyl)-3-[(2-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 10296333
3-[(2,4-dimethylphenyl)sulfonylamino]-5-phenylthiophene-2-carboxamide
CID 20775712
ethyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040693
methyl 3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 3268360
N-(2-benzoylphenyl)-4-tert-butylbenzenesulfonamide
CID 10883729
ethyl 3-[[4-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121043595
3-[(2-methylphenyl)sulfonylamino]-5-[3-(trifluoromethoxy)phenyl]thiophene-2-carboxylic acid
CID 10226303
4-(benzenesulfonamido)thiophene-3-carboxylic acid
CID 70120734
5-bromo-2-[(4-tert-butylphenyl)sulfonylamino]benzoic acid
CID 24762558
1-(3-amino-5-phenylthiophen-2-yl)ethanone
CID 2807849

Frequently Asked Questions

What is the IUPAC name of N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide?
The IUPAC name of N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide (CID 2809020) is N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide?
The canonical SMILES for N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide is CC(=O)c1sc(-c2ccc(C(C)(C)C)cc2)cc1NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide?
The InChIKey is KGOVHTHIBLAJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c1-15(24)21-19(23-28(25,26)18-8-6-5-7-9-18)14-20(27-21)16-10-12-17(13-11-16)22(2,3)4/h5-14,23H,1-4H3.
What are the key properties of N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide?
N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide has a molecular weight of 413.56 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-acetyl-5-(4-tert-butylphenyl)thiophen-3-yl]benzenesulfonamide is sourced from PubChem (CID 2809020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).