N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide

C19H21BrN2O3S — CID 2968744

IUPACN-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C19H21BrN2O3S/c20-17-8-10-18(11-9-17)26(24,25)22-12-4-7-16(14-22)19(23)21-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2,(H,21,23)
InChIKeyBUHNQBHMLNBOPJ-UHFFFAOYSA-N
MW437.36 g/mol
LogP3.17
Rot. Bonds5

About N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide

N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 2968744) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID2968744
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC NameN-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C19H21BrN2O3S/c20-17-8-10-18(11-9-17)26(24,25)22-12-4-7-16(14-22)19(23)21-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2,(H,21,23)
InChIKeyBUHNQBHMLNBOPJ-UHFFFAOYSA-N
XLogP3.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide (CID 2968744) is N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide is O=C(NCc1ccccc1)C1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is BUHNQBHMLNBOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c20-17-8-10-18(11-9-17)26(24,25)22-12-4-7-16(14-22)19(23)21-13-15-5-2-1-3-6-15/h1-3,5-6,8-11,16H,4,7,12-14H2,(H,21,23).
What are the key properties of N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide?
N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 437.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-bromophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 2968744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).