N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide

C18H20BrN3O3S — CID 4587660

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cncc(Br)c1
InChIInChI=1S/C18H20BrN3O3S/c19-15-10-14(12-20-13-15)18(23)21-16-6-5-7-17(11-16)26(24,25)22-8-3-1-2-4-9-22/h5-7,10-13H,1-4,8-9H2,(H,21,23)
InChIKeySSGOLDMMRIUBAF-UHFFFAOYSA-N
MW438.35 g/mol
LogP3.66
Rot. Bonds4

About N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide (PubChem CID 4587660) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide
PubChem CID4587660
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cncc(Br)c1
InChIInChI=1S/C18H20BrN3O3S/c19-15-10-14(12-20-13-15)18(23)21-16-6-5-7-17(11-16)26(24,25)22-8-3-1-2-4-9-22/h5-7,10-13H,1-4,8-9H2,(H,21,23)
InChIKeySSGOLDMMRIUBAF-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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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide (CID 4587660) is N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cncc(Br)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide?
The InChIKey is SSGOLDMMRIUBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c19-15-10-14(12-20-13-15)18(23)21-16-6-5-7-17(11-16)26(24,25)22-8-3-1-2-4-9-22/h5-7,10-13H,1-4,8-9H2,(H,21,23).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide 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 N-[3-(azepan-1-ylsulfonyl)phenyl]-5-bromopyridine-3-carboxamide is sourced from PubChem (CID 4587660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).