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

C22H33N3O3S — CID 11582509

IUPAC4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCc1ccc(C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C22H33N3O3S/c1-15-5-6-16(13-18(15)29(27,28)25-11-9-23-10-12-25)19(26)24-20-21(2,3)17-7-8-22(20,4)14-17/h5-6,13,17,20,23H,7-12,14H2,1-4H3,(H,24,26)
InChIKeyWEEVVVIDQBSDPI-UHFFFAOYSA-N
MW419.59 g/mol
LogP2.53
Rot. Bonds4

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

4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (PubChem CID 11582509) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.

Molecular Properties

Compound Name4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
PubChem CID11582509
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
SMILESCc1ccc(C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1S(=O)(=O)N1CCNCC1
InChIInChI=1S/C22H33N3O3S/c1-15-5-6-16(13-18(15)29(27,28)25-11-9-23-10-12-25)19(26)24-20-21(2,3)17-7-8-22(20,4)14-17/h5-6,13,17,20,23H,7-12,14H2,1-4H3,(H,24,26)
InChIKeyWEEVVVIDQBSDPI-UHFFFAOYSA-N
XLogP2.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58624433
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
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
3-(azetidin-1-ylsulfonyl)-4-(methylamino)-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 70995746
4-amino-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524144
4-(dimethylamino)-3-morpholin-4-ylsulfonyl-N-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 68850320
2,4-dimethyl-5-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140502429
3-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-(methylamino)-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524130
4-[2-(dimethylamino)ethylamino]-3-morpholin-4-ylsulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 140524112

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The IUPAC name of 4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide (CID 11582509) is 4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide.
What is the SMILES notation for 4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The canonical SMILES for 4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is Cc1ccc(C(=O)NC2C3(C)CCC(C3)C2(C)C)cc1S(=O)(=O)N1CCNCC1.
What is the InChIKey of 4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
The InChIKey is WEEVVVIDQBSDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-15-5-6-16(13-18(15)29(27,28)25-11-9-23-10-12-25)19(26)24-20-21(2,3)17-7-8-22(20,4)14-17/h5-6,13,17,20,23H,7-12,14H2,1-4H3,(H,24,26).
What are the key properties of 4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide?
4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide has a molecular weight of 419.59 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide is sourced from PubChem (CID 11582509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).