3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide

C14H16BrNO3S2 — CID 81480783

IUPAC3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1ccsc1CNS(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C14H16BrNO3S2/c1-9-3-4-20-13(9)7-16-21(18,19)14-6-11(8-17)5-12(15)10(14)2/h3-6,16-17H,7-8H2,1-2H3
InChIKeyLBVLOLFRYYCRFJ-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.10
Rot. Bonds5

About 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide

3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide (PubChem CID 81480783) has the molecular formula C14H16BrNO3S2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
PubChem CID81480783
Molecular FormulaC14H16BrNO3S2
Molecular Weight390.32 g/mol
Exact Mass388.98
IUPAC Name3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1ccsc1CNS(=O)(=O)c1cc(CO)cc(Br)c1C
InChIInChI=1S/C14H16BrNO3S2/c1-9-3-4-20-13(9)7-16-21(18,19)14-6-11(8-17)5-12(15)10(14)2/h3-6,16-17H,7-8H2,1-2H3
InChIKeyLBVLOLFRYYCRFJ-UHFFFAOYSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745
N-[(3-bromothiophen-2-yl)methyl]-2,3-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 105117635
5-bromo-2-methoxy-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 35609931
3-methyl-4-[(3-methylthiophen-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 106998420
3-bromo-5-(hydroxymethyl)-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 81488279
4-methyl-3-[(3-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 112726216
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106002402
N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 79471456
3-bromo-5-(hydroxymethyl)-N-(2-methoxypropyl)-2-methylbenzenesulfonamide
CID 102701305
3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81481577
3-bromo-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81488124
N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 2811533

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide (CID 81480783) is 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide is Cc1ccsc1CNS(=O)(=O)c1cc(CO)cc(Br)c1C.
What is the InChIKey of 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
The InChIKey is LBVLOLFRYYCRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S2/c1-9-3-4-20-13(9)7-16-21(18,19)14-6-11(8-17)5-12(15)10(14)2/h3-6,16-17H,7-8H2,1-2H3.
What are the key properties of 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide?
3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide has a molecular weight of 390.32 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(hydroxymethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 81480783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).