5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide

C9H15BrN2O4S3 — CID 113254406

IUPAC5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide
SMILESCc1sc(Br)cc1S(=O)(=O)NCCCNS(C)(=O)=O
InChIInChI=1S/C9H15BrN2O4S3/c1-7-8(6-9(10)17-7)19(15,16)12-5-3-4-11-18(2,13)14/h6,11-12H,3-5H2,1-2H3
InChIKeyYXWRBCJHVYQOLC-UHFFFAOYSA-N
MW391.33 g/mol
LogP1.04
Rot. Bonds7

About 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide

5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide (PubChem CID 113254406) has the molecular formula C9H15BrN2O4S3 and a molecular weight of 391.33 g/mol. Its IUPAC name is 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide
PubChem CID113254406
Molecular FormulaC9H15BrN2O4S3
Molecular Weight391.33 g/mol
Exact Mass389.94
IUPAC Name5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide
SMILESCc1sc(Br)cc1S(=O)(=O)NCCCNS(C)(=O)=O
InChIInChI=1S/C9H15BrN2O4S3/c1-7-8(6-9(10)17-7)19(15,16)12-5-3-4-11-18(2,13)14/h6,11-12H,3-5H2,1-2H3
InChIKeyYXWRBCJHVYQOLC-UHFFFAOYSA-N
XLogP1.04
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-(3-cyclopropylpropyl)-2-methylthiophene-3-sulfonamide
CID 115690369
5-bromo-2-methyl-N-[2-(propylamino)ethyl]thiophene-3-sulfonamide;hydrochloride
CID 120716056
5-bromo-2-methyl-N-(3-methylsulfanylbutyl)thiophene-3-sulfonamide
CID 115690352
5-bromo-2-methyl-N-(3-methyl-2-propan-2-ylbutyl)thiophene-3-sulfonamide
CID 102907721
5-bromo-2-methyl-N-(2-methylprop-2-enyl)thiophene-3-sulfonamide
CID 114616387
4-[2-(methanesulfonamido)ethylsulfamoyl]-5-methylthiophene-2-carboxylic acid
CID 63328601
5-bromo-2-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 113254409
5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-2-methylthiophene-3-sulfonamide
CID 103748795
5-bromo-2-methyl-N-[2-(methylamino)propyl]thiophene-3-sulfonamide;hydrochloride
CID 120825128
3-amino-5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylbenzenesulfonamide
CID 106333213
5-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylthiophene-3-sulfonamide
CID 107233929
5-bromo-N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiophene-3-sulfonamide
CID 113318784

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide?
The IUPAC name of 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide (CID 113254406) is 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide.
What is the SMILES notation for 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide?
The canonical SMILES for 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide is Cc1sc(Br)cc1S(=O)(=O)NCCCNS(C)(=O)=O.
What is the InChIKey of 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide?
The InChIKey is YXWRBCJHVYQOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O4S3/c1-7-8(6-9(10)17-7)19(15,16)12-5-3-4-11-18(2,13)14/h6,11-12H,3-5H2,1-2H3.
What are the key properties of 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide?
5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide has a molecular weight of 391.33 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[3-(methanesulfonamido)propyl]-2-methylthiophene-3-sulfonamide is sourced from PubChem (CID 113254406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).