1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide

C20H26BrN5O3S — CID 24646615

IUPAC1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H26BrN5O3S/c21-15-8-10-16(11-9-15)30(28,29)26-13-5-3-6-17(26)20(27)22-14-19-24-23-18-7-2-1-4-12-25(18)19/h8-11,17H,1-7,12-14H2,(H,22,27)
InChIKeyYADLTEQQTAOPJO-UHFFFAOYSA-N
MW496.43 g/mol
LogP2.63
Rot. Bonds5

About 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide

1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide (PubChem CID 24646615) has the molecular formula C20H26BrN5O3S and a molecular weight of 496.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide
PubChem CID24646615
Molecular FormulaC20H26BrN5O3S
Molecular Weight496.43 g/mol
Exact Mass495.09
IUPAC Name1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide
SMILESO=C(NCc1nnc2n1CCCCC2)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H26BrN5O3S/c21-15-8-10-16(11-9-15)30(28,29)26-13-5-3-6-17(26)20(27)22-14-19-24-23-18-7-2-1-4-12-25(18)19/h8-11,17H,1-7,12-14H2,(H,22,27)
InChIKeyYADLTEQQTAOPJO-UHFFFAOYSA-N
XLogP2.63
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(4-bromophenyl)sulfonyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 30261060
1-(4-bromophenyl)sulfonyl-N-(2-methylpropyl)piperidine-2-carboxamide
CID 24615754
(2S)-1-(4-bromophenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 30260766
1-(4-bromophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 24617176
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 24617269
1-(benzenesulfonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 138995797
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 24646566
1-(4-bromophenyl)sulfonyl-N-cycloheptylpyrrolidine-2-carboxamide
CID 24617140
4-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 55535664
1-(4-bromophenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-2-carboxamide
CID 24619962
azepan-1-yl-[1-(4-bromophenyl)sulfonylpiperidin-2-yl]methanone
CID 24604648
1-(4-bromophenyl)sulfonyl-N-phenylpiperidine-2-carboxamide
CID 24604772

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide (CID 24646615) is 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide is O=C(NCc1nnc2n1CCCCC2)C1CCCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide?
The InChIKey is YADLTEQQTAOPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O3S/c21-15-8-10-16(11-9-15)30(28,29)26-13-5-3-6-17(26)20(27)22-14-19-24-23-18-7-2-1-4-12-25(18)19/h8-11,17H,1-7,12-14H2,(H,22,27).
What are the key properties of 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide?
1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide has a molecular weight of 496.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-2-carboxamide is sourced from PubChem (CID 24646615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).