N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide

C17H19BrN2O3S2 — CID 11597429

IUPACN-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc(Br)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H19BrN2O3S2/c18-14-8-6-13(7-9-14)12-20(15-4-1-2-10-19-17(15)21)25(22,23)16-5-3-11-24-16/h3,5-9,11,15H,1-2,4,10,12H2,(H,19,21)
InChIKeyKGOOILIHLBXHHX-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.37
Rot. Bonds5

About N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide

N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide (PubChem CID 11597429) has the molecular formula C17H19BrN2O3S2 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide
PubChem CID11597429
Molecular FormulaC17H19BrN2O3S2
Molecular Weight443.39 g/mol
Exact Mass442.00
IUPAC NameN-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide
SMILESO=C1NCCCCC1N(Cc1ccc(Br)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C17H19BrN2O3S2/c18-14-8-6-13(7-9-14)12-20(15-4-1-2-10-19-17(15)21)25(22,23)16-5-3-11-24-16/h3,5-9,11,15H,1-2,4,10,12H2,(H,19,21)
InChIKeyKGOOILIHLBXHHX-UHFFFAOYSA-N
XLogP3.37
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide (CID 11597429) is N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide is O=C1NCCCCC1N(Cc1ccc(Br)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide?
The InChIKey is KGOOILIHLBXHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3S2/c18-14-8-6-13(7-9-14)12-20(15-4-1-2-10-19-17(15)21)25(22,23)16-5-3-11-24-16/h3,5-9,11,15H,1-2,4,10,12H2,(H,19,21).
What are the key properties of N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide?
N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide has a molecular weight of 443.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-(2-oxoazepan-3-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 11597429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).