3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

C21H30N2O3S — CID 58624433

IUPAC3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCc1ccc(C(=O)NC2C(C)(C)[C@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCC1
InChIInChI=1S/C21H30N2O3S/c1-14-6-7-15(12-17(14)27(25,26)23-10-5-11-23)18(24)22-19-20(2,3)16-8-9-21(19,4)13-16/h6-7,12,16,19H,5,8-11,13H2,1-4H3,(H,22,24)/t16-,19?,21-/m0/s1
InChIKeyRDDFQVSXPUCPMK-NUOXSBERSA-N
MW390.55 g/mol
LogP3.33
Rot. Bonds4

About 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 58624433) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID58624433
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCc1ccc(C(=O)NC2C(C)(C)[C@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCC1
InChIInChI=1S/C21H30N2O3S/c1-14-6-7-15(12-17(14)27(25,26)23-10-5-11-23)18(24)22-19-20(2,3)16-8-9-21(19,4)13-16/h6-7,12,16,19H,5,8-11,13H2,1-4H3,(H,22,24)/t16-,19?,21-/m0/s1
InChIKeyRDDFQVSXPUCPMK-NUOXSBERSA-N
XLogP3.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 11582509
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 71153965
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide;3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 159939176
3-(azetidin-1-ylsulfonyl)-4-(methylamino)-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 70995746
methyl 2-[4-[2-methyl-5-[[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]sulfonylpiperazin-1-yl]acetate
CID 71153949
4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 71153977
4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58624458
4-amino-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524144
3-(3-hydroxypiperidin-1-yl)sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524132
4-(dimethylamino)-3-morpholin-4-ylsulfonyl-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 68850320
4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524112
2,4-dimethyl-5-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140502429

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 58624433) is 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is Cc1ccc(C(=O)NC2C(C)(C)[C@H]3CC[C@@]2(C)C3)cc1S(=O)(=O)N1CCC1.
What is the InChIKey of 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is RDDFQVSXPUCPMK-NUOXSBERSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-14-6-7-15(12-17(14)27(25,26)23-10-5-11-23)18(24)22-19-20(2,3)16-8-9-21(19,4)13-16/h6-7,12,16,19H,5,8-11,13H2,1-4H3,(H,22,24)/t16-,19?,21-/m0/s1.
What are the key properties of 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 390.55 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 58624433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).