N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide

C22H26N2O3S — CID 7326108

IUPACN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1)c1ccccc1
InChIInChI=1S/C22H26N2O3S/c1-28(26,27)24(20-5-3-2-4-6-20)15-16-7-10-18(11-8-16)22(25)23-21-14-17-9-12-19(21)13-17/h2-8,10-11,17,19,21H,9,12-15H2,1H3,(H,23,25)/t17-,19-,21+/m0/s1
InChIKeyLVGIIZNAIDDVKW-HFSMHLIXSA-N
MW398.53 g/mol
LogP3.57
Rot. Bonds6

About N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide

N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide (PubChem CID 7326108) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
PubChem CID7326108
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1)c1ccccc1
InChIInChI=1S/C22H26N2O3S/c1-28(26,27)24(20-5-3-2-4-6-20)15-16-7-10-18(11-8-16)22(25)23-21-14-17-9-12-19(21)13-17/h2-8,10-11,17,19,21H,9,12-15H2,1H3,(H,23,25)/t17-,19-,21+/m0/s1
InChIKeyLVGIIZNAIDDVKW-HFSMHLIXSA-N
XLogP3.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bicyclo[2.2.1]heptanyl)-4-[(N-methylsulfonylanilino)methyl]benzamide
CID 2866146
4-[benzyl(methylsulfonyl)amino]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 23911808
N-(2-bicyclo[2.2.1]heptanyl)-4-[(2-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 53287255
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1231482
2-[benzyl(methylsulfonyl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6732970
4-[[benzenesulfonyl(methyl)amino]methyl]-N-(2-bicyclo[2.2.1]heptanyl)benzamide
CID 132660905
2-[benzyl(methylsulfonyl)amino]-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1202343
N-(2-bicyclo[2.2.1]heptanyl)-4-[ethyl(ethylsulfonyl)amino]benzamide
CID 53289335
N-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 1338021
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 6980977
4-[benzenesulfonyl(methyl)amino]-N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 23229827
4-[benzenesulfonyl(prop-2-enyl)amino]-N-[(2R)-2-bicyclo[2.2.1]heptanyl]benzamide
CID 133145390

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide (CID 7326108) is N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide is CS(=O)(=O)N(Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1)c1ccccc1.
What is the InChIKey of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is LVGIIZNAIDDVKW-HFSMHLIXSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-28(26,27)24(20-5-3-2-4-6-20)15-16-7-10-18(11-8-16)22(25)23-21-14-17-9-12-19(21)13-17/h2-8,10-11,17,19,21H,9,12-15H2,1H3,(H,23,25)/t17-,19-,21+/m0/s1.
What are the key properties of N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide?
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 398.53 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[(N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 7326108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).