1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide

C19H22BrN3O5S2 — CID 43874859

IUPAC1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C19H22BrN3O5S2/c20-16-5-9-18(10-6-16)30(27,28)23-11-1-2-15(13-23)19(24)22-12-14-3-7-17(8-4-14)29(21,25)26/h3-10,15H,1-2,11-13H2,(H,22,24)(H2,21,25,26)
InChIKeyVTAAUICCWTXJLH-UHFFFAOYSA-N
MW516.44 g/mol
LogP1.81
Rot. Bonds6

About 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide

1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 43874859) has the molecular formula C19H22BrN3O5S2 and a molecular weight of 516.44 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
PubChem CID43874859
Molecular FormulaC19H22BrN3O5S2
Molecular Weight516.44 g/mol
Exact Mass515.02
IUPAC Name1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
SMILESNS(=O)(=O)c1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C19H22BrN3O5S2/c20-16-5-9-18(10-6-16)30(27,28)23-11-1-2-15(13-23)19(24)22-12-14-3-7-17(8-4-14)29(21,25)26/h3-10,15H,1-2,11-13H2,(H,22,24)(H2,21,25,26)
InChIKeyVTAAUICCWTXJLH-UHFFFAOYSA-N
XLogP1.81
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
1-(4-chlorophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874836
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2978458
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2234236
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861826
(3R)-1-naphthalen-2-ylsulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 28562145
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562311
1-(4-methoxy-3-methylphenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874869
(3S)-1-(4-bromophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 26015111
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide (CID 43874859) is 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide is NS(=O)(=O)c1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is VTAAUICCWTXJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O5S2/c20-16-5-9-18(10-6-16)30(27,28)23-11-1-2-15(13-23)19(24)22-12-14-3-7-17(8-4-14)29(21,25)26/h3-10,15H,1-2,11-13H2,(H,22,24)(H2,21,25,26).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide?
1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 516.44 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43874859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).