4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

C22H30BrFN2O3S — CID 140502435

IUPAC4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCC12CC[C@H](C1)C(C)(C)C2NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC(F)C2)c1
InChIInChI=1S/C22H30BrFN2O3S/c1-21(2)15-8-9-22(3,12-15)20(21)25-19(27)14-6-7-17(23)18(11-14)30(28,29)26-10-4-5-16(24)13-26/h6-7,11,15-16,20H,4-5,8-10,12-13H2,1-3H3,(H,25,27)/t15-,16?,20?,22?/m1/s1
InChIKeyUMWBBPGJUZIOKN-UPNBLONOSA-N
MW501.46 g/mol
LogP4.52
Rot. Bonds4

About 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide

4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 140502435) has the molecular formula C22H30BrFN2O3S and a molecular weight of 501.46 g/mol. Its IUPAC name is 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
PubChem CID140502435
Molecular FormulaC22H30BrFN2O3S
Molecular Weight501.46 g/mol
Exact Mass500.11
IUPAC Name4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
SMILESCC12CC[C@H](C1)C(C)(C)C2NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC(F)C2)c1
InChIInChI=1S/C22H30BrFN2O3S/c1-21(2)15-8-9-22(3,12-15)20(21)25-19(27)14-6-7-17(23)18(11-14)30(28,29)26-10-4-5-16(24)13-26/h6-7,11,15-16,20H,4-5,8-10,12-13H2,1-3H3,(H,25,27)/t15-,16?,20?,22?/m1/s1
InChIKeyUMWBBPGJUZIOKN-UPNBLONOSA-N
XLogP4.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The IUPAC name of 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide (CID 140502435) is 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide.
What is the SMILES notation for 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The canonical SMILES for 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is CC12CC[C@H](C1)C(C)(C)C2NC(=O)c1ccc(Br)c(S(=O)(=O)N2CCCC(F)C2)c1.
What is the InChIKey of 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
The InChIKey is UMWBBPGJUZIOKN-UPNBLONOSA-N. The full InChI is InChI=1S/C22H30BrFN2O3S/c1-21(2)15-8-9-22(3,12-15)20(21)25-19(27)14-6-7-17(23)18(11-14)30(28,29)26-10-4-5-16(24)13-26/h6-7,11,15-16,20H,4-5,8-10,12-13H2,1-3H3,(H,25,27)/t15-,16?,20?,22?/m1/s1.
What are the key properties of 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide?
4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 501.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(3-fluoropiperidin-1-yl)sulfonyl-N-[(4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 140502435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).