N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide

C22H28N2O4S2 — CID 124740588

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H28N2O4S2/c1-15(18-13-16-9-10-17(18)12-16)23-21(25)14-24(19-6-3-4-7-20(19)28-2)30(26,27)22-8-5-11-29-22/h3-8,11,15-18H,9-10,12-14H2,1-2H3,(H,23,25)/t15-,16-,17-,18+/m0/s1
InChIKeyUUURIPZPYCUJEO-XLAORIBOSA-N
MW448.61 g/mol
LogP3.89
Rot. Bonds8

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide (PubChem CID 124740588) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
PubChem CID124740588
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1cccs1
InChIInChI=1S/C22H28N2O4S2/c1-15(18-13-16-9-10-17(18)12-16)23-21(25)14-24(19-6-3-4-7-20(19)28-2)30(26,27)22-8-5-11-29-22/h3-8,11,15-18H,9-10,12-14H2,1-2H3,(H,23,25)/t15-,16-,17-,18+/m0/s1
InChIKeyUUURIPZPYCUJEO-XLAORIBOSA-N
XLogP3.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7966742
2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)-N-(2-methylcyclohexyl)acetamide
CID 4297432
2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 30803668
2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)-N-(2-phenylpropyl)acetamide
CID 24626467
N-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-oxopropyl]-2-methoxybenzamide
CID 46449850
2-(2-fluoro-N-thiophen-2-ylsulfonylanilino)-N-propan-2-ylacetamide
CID 30255419
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98124251
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 22193825
N-[4-(difluoromethoxy)phenyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
CID 29221704
2-(N-(4-fluorophenyl)sulfonyl-2-methoxyanilino)-N-(1-thiophen-2-ylethyl)acetamide
CID 78839418
N-(2,3-dihydro-1H-inden-5-yl)-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide
CID 47004357
1-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 98159873

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide (CID 124740588) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide is COc1ccccc1N(CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide?
The InChIKey is UUURIPZPYCUJEO-XLAORIBOSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-15(18-13-16-9-10-17(18)12-16)23-21(25)14-24(19-6-3-4-7-20(19)28-2)30(26,27)22-8-5-11-29-22/h3-8,11,15-18H,9-10,12-14H2,1-2H3,(H,23,25)/t15-,16-,17-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide has a molecular weight of 448.61 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-methoxy-N-thiophen-2-ylsulfonylanilino)acetamide is sourced from PubChem (CID 124740588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).