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

C21H29BrN2O3S — CID 58624458

IUPAC4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)[C@@]2(C)CC[C@H]1C2
InChIInChI=1S/C21H29BrN2O3S/c1-20(2)15-8-9-21(3,13-15)19(20)23-18(25)14-6-7-16(22)17(12-14)28(26,27)24-10-4-5-11-24/h6-7,12,15,19H,4-5,8-11,13H2,1-3H3,(H,23,25)/t15-,19?,21-/m0/s1
InChIKeyDARUPYPUJIPCQB-OBSROXCCSA-N
MW469.45 g/mol
LogP4.18
Rot. Bonds4

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

4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 58624458) has the molecular formula C21H29BrN2O3S and a molecular weight of 469.45 g/mol. Its IUPAC name is 4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID58624458
Molecular FormulaC21H29BrN2O3S
Molecular Weight469.45 g/mol
Exact Mass468.11
IUPAC Name4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCC1(C)C(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)[C@@]2(C)CC[C@H]1C2
InChIInChI=1S/C21H29BrN2O3S/c1-20(2)15-8-9-21(3,13-15)19(20)23-18(25)14-6-7-16(22)17(12-14)28(26,27)24-10-4-5-11-24/h6-7,12,15,19H,4-5,8-11,13H2,1-3H3,(H,23,25)/t15-,19?,21-/m0/s1
InChIKeyDARUPYPUJIPCQB-OBSROXCCSA-N
XLogP4.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 71153977
3-(azetidin-1-ylsulfonyl)-4-methyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58624433
3-(azetidin-1-ylsulfonyl)-4-(methylamino)-N-[(1R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 70995746
4-methyl-3-piperazin-1-ylsulfonyl-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 11582509
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
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
3-[benzyl(methyl)sulfamoyl]-4-bromo-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 11577220
3-[benzyl(methyl)sulfamoyl]-4-bromo-N-[(1S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 143218564

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 58624458) is 4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is CC1(C)C(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)[C@@]2(C)CC[C@H]1C2.
What is the InChIKey of 4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is DARUPYPUJIPCQB-OBSROXCCSA-N. The full InChI is InChI=1S/C21H29BrN2O3S/c1-20(2)15-8-9-21(3,13-15)19(20)23-18(25)14-6-7-16(22)17(12-14)28(26,27)24-10-4-5-11-24/h6-7,12,15,19H,4-5,8-11,13H2,1-3H3,(H,23,25)/t15-,19?,21-/m0/s1.
What are the key properties of 4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 469.45 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-pyrrolidin-1-ylsulfonyl-N-[(1S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 58624458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).