N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide

C13H13BrClNO2S2 — CID 103100783

IUPACN-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC(CBr)c2ccccc2)sc1Cl
InChIInChI=1S/C13H13BrClNO2S2/c1-9-7-12(19-13(9)15)20(17,18)16-11(8-14)10-5-3-2-4-6-10/h2-7,11,16H,8H2,1H3
InChIKeyNMPOCFUPFVOHLP-UHFFFAOYSA-N
MW394.74 g/mol
LogP4.12
Rot. Bonds5

About N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide

N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide (PubChem CID 103100783) has the molecular formula C13H13BrClNO2S2 and a molecular weight of 394.74 g/mol. Its IUPAC name is N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide
PubChem CID103100783
Molecular FormulaC13H13BrClNO2S2
Molecular Weight394.74 g/mol
Exact Mass392.93
IUPAC NameN-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)NC(CBr)c2ccccc2)sc1Cl
InChIInChI=1S/C13H13BrClNO2S2/c1-9-7-12(19-13(9)15)20(17,18)16-11(8-14)10-5-3-2-4-6-10/h2-7,11,16H,8H2,1H3
InChIKeyNMPOCFUPFVOHLP-UHFFFAOYSA-N
XLogP4.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(2-bromo-1-phenylethyl)-4-methylthiophene-2-sulfonamide
CID 114296879
5-bromo-4-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]thiophene-2-sulfonamide
CID 103825674
N-(2-bromo-1-phenylethyl)-2,5-dichlorobenzenesulfonamide
CID 114296882
2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]pentanedioic acid
CID 103099643
5-chloro-N-(1-cyanopropan-2-yl)-4-methylthiophene-2-sulfonamide
CID 103099943
N-(2-hydroxy-1-phenylethyl)-5-methylthiophene-2-sulfonamide
CID 55159229
N-(4-bromobutyl)-5-chloro-4-methylthiophene-2-sulfonamide
CID 106846774
3-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]hexanoic acid
CID 103099825
(2R)-2-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]hexanedioic acid
CID 107266601
5-chloro-N-[3-(1-hydroxyethyl)phenyl]-4-methylthiophene-2-sulfonamide
CID 103100292
2,5-dichloro-N-(2-phenylpropyl)thiophene-3-sulfonamide
CID 55365000
5-bromo-4-chloro-N-[(1S)-1-phenylethyl]thiophene-2-sulfonamide
CID 114010398

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide?
The IUPAC name of N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide (CID 103100783) is N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide?
The canonical SMILES for N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)NC(CBr)c2ccccc2)sc1Cl.
What is the InChIKey of N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide?
The InChIKey is NMPOCFUPFVOHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO2S2/c1-9-7-12(19-13(9)15)20(17,18)16-11(8-14)10-5-3-2-4-6-10/h2-7,11,16H,8H2,1H3.
What are the key properties of N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide?
N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide has a molecular weight of 394.74 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-1-phenylethyl)-5-chloro-4-methylthiophene-2-sulfonamide is sourced from PubChem (CID 103100783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).