2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide

C22H24Cl2N2O4S — CID 129376637

IUPAC2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24Cl2N2O4S/c1-30-21-7-4-16(25-22(27)10-15-9-13-2-3-14(15)8-13)11-20(21)26-31(28,29)17-5-6-18(23)19(24)12-17/h4-7,11-15,26H,2-3,8-10H2,1H3,(H,25,27)/t13-,14-,15+/m0/s1
InChIKeyNSICIQCKDUFAIT-SOUVJXGZSA-N
MW483.42 g/mol
LogP5.57
Rot. Bonds7

About 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide

2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide (PubChem CID 129376637) has the molecular formula C22H24Cl2N2O4S and a molecular weight of 483.42 g/mol. Its IUPAC name is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
PubChem CID129376637
Molecular FormulaC22H24Cl2N2O4S
Molecular Weight483.42 g/mol
Exact Mass482.08
IUPAC Name2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H24Cl2N2O4S/c1-30-21-7-4-16(25-22(27)10-15-9-13-2-3-14(15)8-13)11-20(21)26-31(28,29)17-5-6-18(23)19(24)12-17/h4-7,11-15,26H,2-3,8-10H2,1H3,(H,25,27)/t13-,14-,15+/m0/s1
InChIKeyNSICIQCKDUFAIT-SOUVJXGZSA-N
XLogP5.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamido-4-methoxyphenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 134050966
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 98680355
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 21175305
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919386
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11919385
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 7741033
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 11936334
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-[2-methoxy-5-(4-methylpiperazin-4-ium-1-yl)sulfonylphenyl]acetamide
CID 21174906
(2R)-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]oxolane-2-carboxamide
CID 26853359
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
CID 11914003
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[4-(diethylamino)-3-[(2-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 26056890
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 11914344

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide?
The IUPAC name of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide (CID 129376637) is 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide.
What is the SMILES notation for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide?
The canonical SMILES for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide is COc1ccc(NC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide?
The InChIKey is NSICIQCKDUFAIT-SOUVJXGZSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4S/c1-30-21-7-4-16(25-22(27)10-15-9-13-2-3-14(15)8-13)11-20(21)26-31(28,29)17-5-6-18(23)19(24)12-17/h4-7,11-15,26H,2-3,8-10H2,1H3,(H,25,27)/t13-,14-,15+/m0/s1.
What are the key properties of 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide?
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide has a molecular weight of 483.42 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-[(3,4-dichlorophenyl)sulfonylamino]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 129376637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).