N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

C19H19BrClFN2O3S — CID 41080630

IUPACN-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)C1
InChIInChI=1S/C19H19BrClFN2O3S/c1-12-3-2-8-24(11-12)28(26,27)18-9-13(4-6-15(18)21)19(25)23-17-7-5-14(20)10-16(17)22/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyRJEYJLGNSBFLLT-LBPRGKRZSA-N
MW489.79 g/mol
LogP4.91
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide

N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (PubChem CID 41080630) has the molecular formula C19H19BrClFN2O3S and a molecular weight of 489.79 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
PubChem CID41080630
Molecular FormulaC19H19BrClFN2O3S
Molecular Weight489.79 g/mol
Exact Mass488.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)C1
InChIInChI=1S/C19H19BrClFN2O3S/c1-12-3-2-8-24(11-12)28(26,27)18-9-13(4-6-15(18)21)19(25)23-17-7-5-14(20)10-16(17)22/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,25)/t12-/m0/s1
InChIKeyRJEYJLGNSBFLLT-LBPRGKRZSA-N
XLogP4.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide (CID 41080630) is N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is C[C@H]1CCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Br)cc3F)ccc2Cl)C1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
The InChIKey is RJEYJLGNSBFLLT-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19BrClFN2O3S/c1-12-3-2-8-24(11-12)28(26,27)18-9-13(4-6-15(18)21)19(25)23-17-7-5-14(20)10-16(17)22/h4-7,9-10,12H,2-3,8,11H2,1H3,(H,23,25)/t12-/m0/s1.
What are the key properties of N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide?
N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide has a molecular weight of 489.79 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-4-chloro-3-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 41080630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).