2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

C23H28N2O5S — CID 124832637

IUPAC2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C23H28N2O5S/c1-29-18-10-11-21(22(14-18)30-2)25(31(27,28)19-6-4-3-5-7-19)15-23(26)24-20-13-16-8-9-17(20)12-16/h3-7,10-11,14,16-17,20H,8-9,12-13,15H2,1-2H3,(H,24,26)/t16-,17-,20-/m0/s1
InChIKeyYPHUONVJFDOWJA-ZWOKBUDYSA-N
MW444.55 g/mol
LogP3.20
Rot. Bonds8

About 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide

2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 124832637) has the molecular formula C23H28N2O5S and a molecular weight of 444.55 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
PubChem CID124832637
Molecular FormulaC23H28N2O5S
Molecular Weight444.55 g/mol
Exact Mass444.17
IUPAC Name2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
SMILESCOc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C23H28N2O5S/c1-29-18-10-11-21(22(14-18)30-2)25(31(27,28)19-6-4-3-5-7-19)15-23(26)24-20-13-16-8-9-17(20)12-16/h3-7,10-11,14,16-17,20H,8-9,12-13,15H2,1-2H3,(H,24,26)/t16-,17-,20-/m0/s1
InChIKeyYPHUONVJFDOWJA-ZWOKBUDYSA-N
XLogP3.20
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98124251
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2897054
N-(2-bicyclo[2.2.1]heptanyl)-2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2899040
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 22193825
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-cyclohexylacetamide
CID 1100043
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2899804
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 6959125
N-(2-bicyclo[2.2.1]heptanyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 2947243
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2951263
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 3142639
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98252375
2-[N-(benzenesulfonyl)-2,5-dichloroanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2978659

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide (CID 124832637) is 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is COc1ccc(N(CC(=O)N[C@H]2C[C@H]3CC[C@H]2C3)S(=O)(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
The InChIKey is YPHUONVJFDOWJA-ZWOKBUDYSA-N. The full InChI is InChI=1S/C23H28N2O5S/c1-29-18-10-11-21(22(14-18)30-2)25(31(27,28)19-6-4-3-5-7-19)15-23(26)24-20-13-16-8-9-17(20)12-16/h3-7,10-11,14,16-17,20H,8-9,12-13,15H2,1-2H3,(H,24,26)/t16-,17-,20-/m0/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide?
2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 444.55 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2,4-dimethoxyanilino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 124832637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).