N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide

C9H13BrClNO2S2 — CID 106846774

IUPACN-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCCCBr)sc1Cl
InChIInChI=1S/C9H13BrClNO2S2/c1-7-6-8(15-9(7)11)16(13,14)12-5-3-2-4-10/h6,12H,2-5H2,1H3
InChIKeyXWPVCSPDYRKRNE-UHFFFAOYSA-N
MW346.70 g/mol
LogP3.16
Rot. Bonds6

About N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide

N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide (PubChem CID 106846774) has the molecular formula C9H13BrClNO2S2 and a molecular weight of 346.70 g/mol. Its IUPAC name is N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide
PubChem CID106846774
Molecular FormulaC9H13BrClNO2S2
Molecular Weight346.70 g/mol
Exact Mass344.93
IUPAC NameN-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCCCBr)sc1Cl
InChIInChI=1S/C9H13BrClNO2S2/c1-7-6-8(15-9(7)11)16(13,14)12-5-3-2-4-10/h6,12H,2-5H2,1H3
InChIKeyXWPVCSPDYRKRNE-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-N-(4-bromobutyl)-4-chlorothiophene-2-sulfonamide
CID 106846697
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]propanoic acid
CID 103099583
5-chloro-N-(3-hydroxybutyl)-4-methylthiophene-2-sulfonamide
CID 103100218
5-chloro-N-[2-(2-methoxyethylamino)ethyl]-4-methylthiophene-2-sulfonamide
CID 103100525
5-chloro-N-[2-(2-hydroxyethoxy)ethyl]-4-methylthiophene-2-sulfonamide
CID 103100201
(2S)-4-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 103215118
N-(5-bromopentyl)-5-chloro-N,4-dimethylthiophene-2-sulfonamide
CID 107206301
N-(2-amino-2-ethylbutyl)-5-chloro-4-methylthiophene-2-sulfonamide;hydrochloride
CID 120711958
5-chloro-4-methyl-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]thiophene-2-sulfonamide
CID 128586351
5-chloro-4-methyl-N-(2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 103100358
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-N'-hydroxyethanimidamide
CID 103100630
5-chloro-N-[(2R)-2-(ethylamino)propyl]-4-methylthiophene-2-sulfonamide
CID 120714003

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide?
The IUPAC name of N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide (CID 106846774) is N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide?
The canonical SMILES for N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NCCCCBr)sc1Cl.
What is the InChIKey of N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide?
The InChIKey is XWPVCSPDYRKRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrClNO2S2/c1-7-6-8(15-9(7)11)16(13,14)12-5-3-2-4-10/h6,12H,2-5H2,1H3.
What are the key properties of N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide?
N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide has a molecular weight of 346.70 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 106846774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).