2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide

C16H14BrNO3S3 — CID 97107642

IUPAC2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc([C@@H](O)c2cccs2)s1)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3S3/c17-12-4-1-2-6-15(12)24(20,21)18-10-11-7-8-14(23-11)16(19)13-5-3-9-22-13/h1-9,16,18-19H,10H2/t16-/m0/s1
InChIKeyVVSOBYPMADYUGU-INIZCTEOSA-N
MW444.40 g/mol
LogP4.13
Rot. Bonds6

About 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide

2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide (PubChem CID 97107642) has the molecular formula C16H14BrNO3S3 and a molecular weight of 444.40 g/mol. Its IUPAC name is 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
PubChem CID97107642
Molecular FormulaC16H14BrNO3S3
Molecular Weight444.40 g/mol
Exact Mass442.93
IUPAC Name2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NCc1ccc([C@@H](O)c2cccs2)s1)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3S3/c17-12-4-1-2-6-15(12)24(20,21)18-10-11-7-8-14(23-11)16(19)13-5-3-9-22-13/h1-9,16,18-19H,10H2/t16-/m0/s1
InChIKeyVVSOBYPMADYUGU-INIZCTEOSA-N
XLogP4.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)benzenesulfonamide
CID 71781699
5-Bromo-N-[3-hydroxy-3-(thiophen-2-YL)propyl]thiophene-2-sulfonamide
CID 71787869
N-({5-[Hydroxy(thiophen-2-YL)methyl]thiophen-2-YL}methyl)cyclopropanesulfonamide
CID 71804667
(E)-N-((5-(hydroxy(thiophen-2-yl)methyl)thiophen-2-yl)methyl)-2-phenylethenesulfonamide
CID 71804669
(S)-3-(o-bromophenylsulfonylamino)-1-(2-thienyl)-1-propanol
CID 96350544
2-fluoro-N-((5-(hydroxy(thiophen-2-yl)methyl)thiophen-2-yl)methyl)benzenesulfonamide
CID 71804668
4-fluoro-N-((5-(hydroxy(thiophen-2-yl)methyl)thiophen-2-yl)methyl)benzenesulfonamide
CID 90583594
3-fluoro-N-((5-(hydroxy(thiophen-2-yl)methyl)thiophen-2-yl)methyl)benzenesulfonamide
CID 90583595
3,4-difluoro-N-((5-(hydroxy(thiophen-2-yl)methyl)thiophen-2-yl)methyl)benzenesulfonamide
CID 90583612
3,5-difluoro-N-((5-(hydroxy(thiophen-2-yl)methyl)thiophen-2-yl)methyl)benzenesulfonamide
CID 90583613
2,5-difluoro-N-((5-(hydroxy(thiophen-2-yl)methyl)thiophen-2-yl)methyl)benzenesulfonamide
CID 90583614
2,6-difluoro-N-((5-(hydroxy(thiophen-2-yl)methyl)thiophen-2-yl)methyl)benzenesulfonamide
CID 90583615

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide (CID 97107642) is 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide is O=S(=O)(NCc1ccc([C@@H](O)c2cccs2)s1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
The InChIKey is VVSOBYPMADYUGU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H14BrNO3S3/c17-12-4-1-2-6-15(12)24(20,21)18-10-11-7-8-14(23-11)16(19)13-5-3-9-22-13/h1-9,16,18-19H,10H2/t16-/m0/s1.
What are the key properties of 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide?
2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide has a molecular weight of 444.40 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 97107642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).