3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide

C18H20BrN3O3S — CID 90342568

IUPAC3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide
SMILESO=C(Nc1cc(Br)ccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H20BrN3O3S/c19-15-8-9-20-17(13-15)21-18(23)14-6-5-7-16(12-14)26(24,25)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,20,21,23)
InChIKeyOKAYPZOHWPUIIQ-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.66
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide

3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide (PubChem CID 90342568) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide
PubChem CID90342568
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide
SMILESO=C(Nc1cc(Br)ccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H20BrN3O3S/c19-15-8-9-20-17(13-15)21-18(23)14-6-5-7-16(12-14)26(24,25)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,20,21,23)
InChIKeyOKAYPZOHWPUIIQ-UHFFFAOYSA-N
XLogP3.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-(azepan-1-ylsulfonyl)-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 134052502
N-(3-hydroxy-2-pyridinyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 24688048
N-[5-bromo-2-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 60608764
3-piperidin-1-ylsulfonyl-N-pyridin-3-ylbenzamide
CID 812621
N-(5-methyl-1,2-oxazol-3-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1087733
3-piperidin-1-ylsulfonyl-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 1101754
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
4-(azepan-1-ylsulfonyl)-N-(4-methyl-2-pyridinyl)benzamide
CID 2147569
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-(4-methylpiperidin-1-yl)sulfonyl-N-pyridin-2-ylbenzamide
CID 1326475
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide (CID 90342568) is 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide is O=C(Nc1cc(Br)ccn1)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide?
The InChIKey is OKAYPZOHWPUIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c19-15-8-9-20-17(13-15)21-18(23)14-6-5-7-16(12-14)26(24,25)22-10-3-1-2-4-11-22/h5-9,12-13H,1-4,10-11H2,(H,20,21,23).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide?
3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide has a molecular weight of 438.35 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(4-bromo-2-pyridinyl)benzamide is sourced from PubChem (CID 90342568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).