(3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide

C21H24BrN3O4S — CID 51957507

IUPAC(3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3C[C@H](C(N)=O)CC[C@H]3C)c2)c1
InChIInChI=1S/C21H24BrN3O4S/c1-13-6-9-18(22)19(10-13)24-30(28,29)17-5-3-4-15(11-17)21(27)25-12-16(20(23)26)8-7-14(25)2/h3-6,9-11,14,16,24H,7-8,12H2,1-2H3,(H2,23,26)/t14-,16-/m1/s1
InChIKeyOYQITLDPSMCZGM-GDBMZVCRSA-N
MW494.41 g/mol
LogP3.28
Rot. Bonds5

About (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide

(3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide (PubChem CID 51957507) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide
PubChem CID51957507
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC Name(3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3C[C@H](C(N)=O)CC[C@H]3C)c2)c1
InChIInChI=1S/C21H24BrN3O4S/c1-13-6-9-18(22)19(10-13)24-30(28,29)17-5-3-4-15(11-17)21(27)25-12-16(20(23)26)8-7-14(25)2/h3-6,9-11,14,16,24H,7-8,12H2,1-2H3,(H2,23,26)/t14-,16-/m1/s1
InChIKeyOYQITLDPSMCZGM-GDBMZVCRSA-N
XLogP3.28
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide (CID 51957507) is (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide is Cc1ccc(Br)c(NS(=O)(=O)c2cccc(C(=O)N3C[C@H](C(N)=O)CC[C@H]3C)c2)c1.
What is the InChIKey of (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide?
The InChIKey is OYQITLDPSMCZGM-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-13-6-9-18(22)19(10-13)24-30(28,29)17-5-3-4-15(11-17)21(27)25-12-16(20(23)26)8-7-14(25)2/h3-6,9-11,14,16,24H,7-8,12H2,1-2H3,(H2,23,26)/t14-,16-/m1/s1.
What are the key properties of (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide?
(3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide has a molecular weight of 494.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 51957507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).