N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

C19H21BrN2O3S2 — CID 16935021

IUPACN-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Br)c2)CC1
InChIInChI=1S/C19H21BrN2O3S2/c1-26-17-7-2-3-8-18(17)27(24,25)22-11-9-14(10-12-22)19(23)21-16-6-4-5-15(20)13-16/h2-8,13-14H,9-12H2,1H3,(H,21,23)
InChIKeyYWPGLCIWFSNNFO-UHFFFAOYSA-N
MW469.43 g/mol
LogP4.21
Rot. Bonds5

About N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide

N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 16935021) has the molecular formula C19H21BrN2O3S2 and a molecular weight of 469.43 g/mol. Its IUPAC name is N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID16935021
Molecular FormulaC19H21BrN2O3S2
Molecular Weight469.43 g/mol
Exact Mass468.02
IUPAC NameN-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Br)c2)CC1
InChIInChI=1S/C19H21BrN2O3S2/c1-26-17-7-2-3-8-18(17)27(24,25)22-11-9-14(10-12-22)19(23)21-16-6-4-5-15(20)13-16/h2-8,13-14H,9-12H2,1H3,(H,21,23)
InChIKeyYWPGLCIWFSNNFO-UHFFFAOYSA-N
XLogP4.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylsulfanylphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 16935009
N-(3-bromophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26914002
N-(3-bromophenyl)-1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxamide
CID 46823369
N-(1-benzothiophen-5-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828258
1-(2-methylsulfanylphenyl)sulfonyl-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828269
N-(3-acetylphenyl)-1-(4-bromophenyl)sulfonylpiperidine-4-carboxamide
CID 1327585
N-(4-bromophenyl)-1-(2-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 166626240
1-(2-methylsulfanylphenyl)sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 16828251
N-(3-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24638911
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828284
N-(2-benzoyl-4-chlorophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935002
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828220

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide (CID 16935021) is N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is CSc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(Br)c2)CC1.
What is the InChIKey of N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is YWPGLCIWFSNNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S2/c1-26-17-7-2-3-8-18(17)27(24,25)22-11-9-14(10-12-22)19(23)21-16-6-4-5-15(20)13-16/h2-8,13-14H,9-12H2,1H3,(H,21,23).
What are the key properties of N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide?
N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 469.43 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-1-(2-methylsulfanylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16935021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).