2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide

C26H35N3O4S — CID 26056890

IUPAC2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1S(=O)(=O)Nc1ccccc1OC
InChIInChI=1S/C26H35N3O4S/c1-4-29(5-2)23-13-12-21(27-26(30)16-20-15-18-10-11-19(20)14-18)17-25(23)34(31,32)28-22-8-6-7-9-24(22)33-3/h6-9,12-13,17-20,28H,4-5,10-11,14-16H2,1-3H3,(H,27,30)/t18-,19+,20+/m0/s1
InChIKeyMJQAJGZBMKPXHA-XUVXKRRUSA-N
MW485.65 g/mol
LogP5.11
Rot. Bonds10

About 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide

2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide (PubChem CID 26056890) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide
PubChem CID26056890
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1S(=O)(=O)Nc1ccccc1OC
InChIInChI=1S/C26H35N3O4S/c1-4-29(5-2)23-13-12-21(27-26(30)16-20-15-18-10-11-19(20)14-18)17-25(23)34(31,32)28-22-8-6-7-9-24(22)33-3/h6-9,12-13,17-20,28H,4-5,10-11,14-16H2,1-3H3,(H,27,30)/t18-,19+,20+/m0/s1
InChIKeyMJQAJGZBMKPXHA-XUVXKRRUSA-N
XLogP5.11
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamido-4-methoxyphenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 134050966
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
CID 129376637
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
CID 129376450
N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]thiophene-3-carboxamide
CID 30501163
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]acetamide
CID 18557353
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 11914003
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]acetamide
CID 21175502
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 21175305
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide
CID 3949537
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylphenyl]acetamide
CID 25339777
N-[4-[[2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-2,5-dimethoxyphenyl]benzamide
CID 18558158
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]-4-methylphenyl]acetamide
CID 129376635

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide (CID 26056890) is 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide is CCN(CC)c1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@@H]2C3)cc1S(=O)(=O)Nc1ccccc1OC.
What is the InChIKey of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide?
The InChIKey is MJQAJGZBMKPXHA-XUVXKRRUSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-4-29(5-2)23-13-12-21(27-26(30)16-20-15-18-10-11-19(20)14-18)17-25(23)34(31,32)28-22-8-6-7-9-24(22)33-3/h6-9,12-13,17-20,28H,4-5,10-11,14-16H2,1-3H3,(H,27,30)/t18-,19+,20+/m0/s1.
What are the key properties of 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide?
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide has a molecular weight of 485.65 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 26056890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).