(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide

C18H18BrIN2O3S — CID 126380948

IUPAC(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(I)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C18H18BrIN2O3S/c19-14-3-9-17(10-4-14)26(24,25)22-11-1-2-13(12-22)18(23)21-16-7-5-15(20)6-8-16/h3-10,13H,1-2,11-12H2,(H,21,23)/t13-/m1/s1
InChIKeyXPFFDSXQUDABTD-CYBMUJFWSA-N
MW549.23 g/mol
LogP4.09
Rot. Bonds4

About (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide

(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide (PubChem CID 126380948) has the molecular formula C18H18BrIN2O3S and a molecular weight of 549.23 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
PubChem CID126380948
Molecular FormulaC18H18BrIN2O3S
Molecular Weight549.23 g/mol
Exact Mass547.93
IUPAC Name(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(I)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C18H18BrIN2O3S/c19-14-3-9-17(10-4-14)26(24,25)22-11-1-2-13(12-22)18(23)21-16-7-5-15(20)6-8-16/h3-10,13H,1-2,11-12H2,(H,21,23)/t13-/m1/s1
InChIKeyXPFFDSXQUDABTD-CYBMUJFWSA-N
XLogP4.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-bromophenyl)sulfonyl-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 126381630
(3S)-N-(4-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1078601
(3S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)piperidine-3-carboxamide
CID 41302452
(3S)-1-(4-bromophenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 41302306
methyl 4-[[(3R)-1-(4-bromophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 2234292
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-ethoxyphenyl)piperidine-3-carboxamide
CID 41302469
(3R)-1-ethylsulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide
CID 41447084
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
(3S)-1-(4-bromophenyl)sulfonyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-3-carboxamide
CID 99967743
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 100659269
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide (CID 126380948) is (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide is O=C(Nc1ccc(I)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide?
The InChIKey is XPFFDSXQUDABTD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18BrIN2O3S/c19-14-3-9-17(10-4-14)26(24,25)22-11-1-2-13(12-22)18(23)21-16-7-5-15(20)6-8-16/h3-10,13H,1-2,11-12H2,(H,21,23)/t13-/m1/s1.
What are the key properties of (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide?
(3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide has a molecular weight of 549.23 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)sulfonyl-N-(4-iodophenyl)piperidine-3-carboxamide is sourced from PubChem (CID 126380948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).