N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide

C18H21BrN2O3S2 — CID 53112446

IUPACN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Br
InChIInChI=1S/C18H21BrN2O3S2/c19-16-8-4-3-7-15(16)18(22)20-13-14-9-10-17(25-14)26(23,24)21-11-5-1-2-6-12-21/h3-4,7-10H,1-2,5-6,11-13H2,(H,20,22)
InChIKeyZAXHISQCRNLRKG-UHFFFAOYSA-N
MW457.42 g/mol
LogP4.01
Rot. Bonds5

About N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide

N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide (PubChem CID 53112446) has the molecular formula C18H21BrN2O3S2 and a molecular weight of 457.42 g/mol. Its IUPAC name is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
PubChem CID53112446
Molecular FormulaC18H21BrN2O3S2
Molecular Weight457.42 g/mol
Exact Mass456.02
IUPAC NameN-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Br
InChIInChI=1S/C18H21BrN2O3S2/c19-16-8-4-3-7-15(16)18(22)20-13-14-9-10-17(25-14)26(23,24)21-11-5-1-2-6-12-21/h3-4,7-10H,1-2,5-6,11-13H2,(H,20,22)
InChIKeyZAXHISQCRNLRKG-UHFFFAOYSA-N
XLogP4.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17440789
2-oxo-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]chromene-3-carboxamide
CID 20973227
3-acetamido-2-methyl-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 53112317
2-amino-N-[2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethyl]benzamide;hydrochloride
CID 119945738
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-fluorobenzamide
CID 53112444
N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]furan-3-carboxamide
CID 17424428
4-fluoro-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 17436138
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2,4-dimethoxybenzamide
CID 53112412
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-4-cyanobenzamide
CID 53112426
2-naphthalen-1-yl-N-[2-oxo-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methylamino]ethyl]acetamide
CID 16602108
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-(4-methylphenyl)acetamide
CID 53112471
N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]-4-(trifluoromethyl)benzamide
CID 26061202

Frequently Asked Questions

What is the IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide?
The IUPAC name of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide (CID 53112446) is N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide.
What is the SMILES notation for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide?
The canonical SMILES for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCCC2)s1)c1ccccc1Br.
What is the InChIKey of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide?
The InChIKey is ZAXHISQCRNLRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S2/c19-16-8-4-3-7-15(16)18(22)20-13-14-9-10-17(25-14)26(23,24)21-11-5-1-2-6-12-21/h3-4,7-10H,1-2,5-6,11-13H2,(H,20,22).
What are the key properties of N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide?
N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide has a molecular weight of 457.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(azepan-1-ylsulfonyl)thiophen-2-yl]methyl]-2-bromobenzamide is sourced from PubChem (CID 53112446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).