N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide

C18H26N2O5S — CID 125049354

IUPACN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC
InChIInChI=1S/C18H26N2O5S/c1-20(11-18(21)19-15-9-12-4-5-13(15)8-12)26(22,23)14-6-7-16(24-2)17(10-14)25-3/h6-7,10,12-13,15H,4-5,8-9,11H2,1-3H3,(H,19,21)/t12-,13-,15+/m0/s1
InChIKeyLPWMGAOPOYFLLE-KCQAQPDRSA-N
MW382.48 g/mol
LogP1.63
Rot. Bonds7

About N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide (PubChem CID 125049354) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
PubChem CID125049354
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC
InChIInChI=1S/C18H26N2O5S/c1-20(11-18(21)19-15-9-12-4-5-13(15)8-12)26(22,23)14-6-7-16(24-2)17(10-14)25-3/h6-7,10,12-13,15H,4-5,8-9,11H2,1-3H3,(H,19,21)/t12-,13-,15+/m0/s1
InChIKeyLPWMGAOPOYFLLE-KCQAQPDRSA-N
XLogP1.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetamide
CID 2947243
N-cyclopentyl-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 1316718
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanamide
CID 100770300
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
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 98124251
2-[(3-bromo-4-methoxyphenyl)sulfonyl-methylamino]-N-cyclopropylacetamide
CID 33174885
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
CID 98230781
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 6974321
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 2899804
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 6952784
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-dimethoxybenzamide
CID 11907103

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide (CID 125049354) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide is COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1OC.
What is the InChIKey of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide?
The InChIKey is LPWMGAOPOYFLLE-KCQAQPDRSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-20(11-18(21)19-15-9-12-4-5-13(15)8-12)26(22,23)14-6-7-16(24-2)17(10-14)25-3/h6-7,10,12-13,15H,4-5,8-9,11H2,1-3H3,(H,19,21)/t12-,13-,15+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide?
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide has a molecular weight of 382.48 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 125049354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).