N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide

C16H21BrClNO2S2 — CID 58713165

IUPACN-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(C(CC)CBr)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C16H21BrClNO2S2/c1-4-8-19(13(5-2)10-17)23(20,21)16-11(3)14-9-12(18)6-7-15(14)22-16/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyBEUQRHLMGFTCBK-UHFFFAOYSA-N
MW438.84 g/mol
LogP5.44
Rot. Bonds7

About N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide

N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (PubChem CID 58713165) has the molecular formula C16H21BrClNO2S2 and a molecular weight of 438.84 g/mol. Its IUPAC name is N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
PubChem CID58713165
Molecular FormulaC16H21BrClNO2S2
Molecular Weight438.84 g/mol
Exact Mass436.99
IUPAC NameN-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(C(CC)CBr)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C16H21BrClNO2S2/c1-4-8-19(13(5-2)10-17)23(20,21)16-11(3)14-9-12(18)6-7-15(14)22-16/h6-7,9,13H,4-5,8,10H2,1-3H3
InChIKeyBEUQRHLMGFTCBK-UHFFFAOYSA-N
XLogP5.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-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

N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713396
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
N-(1-bromobutan-2-yl)-N-propyl-1-benzothiophene-2-sulfonamide
CID 141094622
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 68743674
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 86608155
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58713312
ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58713207
3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid
CID 58713040
5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide
CID 143585802

Frequently Asked Questions

What is the IUPAC name of N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (CID 58713165) is N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide is CCCN(C(CC)CBr)S(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The InChIKey is BEUQRHLMGFTCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO2S2/c1-4-8-19(13(5-2)10-17)23(20,21)16-11(3)14-9-12(18)6-7-15(14)22-16/h6-7,9,13H,4-5,8,10H2,1-3H3.
What are the key properties of N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide has a molecular weight of 438.84 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).