5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide

C14H16ClNO2S2 — CID 89104378

IUPAC5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
SMILESC=C(C)CCNS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C14H16ClNO2S2/c1-9(2)6-7-16-20(17,18)14-10(3)12-8-11(15)4-5-13(12)19-14/h4-5,8,16H,1,6-7H2,2-3H3
InChIKeyRLUGFRQDQZOUNH-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.11
Rot. Bonds5

About 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide

5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide (PubChem CID 89104378) has the molecular formula C14H16ClNO2S2 and a molecular weight of 329.87 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
PubChem CID89104378
Molecular FormulaC14H16ClNO2S2
Molecular Weight329.87 g/mol
Exact Mass329.03
IUPAC Name5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
SMILESC=C(C)CCNS(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C14H16ClNO2S2/c1-9(2)6-7-16-20(17,18)14-10(3)12-8-11(15)4-5-13(12)19-14/h4-5,8,16H,1,6-7H2,2-3H3
InChIKeyRLUGFRQDQZOUNH-UHFFFAOYSA-N
XLogP4.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
5-chloro-N-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-4-fluorophenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 50943357
N-butyl-3,5-dimethyl-1-benzothiophene-2-sulfonamide
CID 143182513
6-acetyl-3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]-2-methylbenzenesulfonic acid
CID 141048962
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
5-chloro-N-[4-chloro-2-[2-(5-chloro-3-methyl-1-benzothiophen-2-yl)ethylamino]-5-methylphenyl]-3-methyl-1-benzothiophene-2-sulfonamide
CID 123189508
5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide
CID 143585802
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 86608155

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide (CID 89104378) is 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide is C=C(C)CCNS(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide?
The InChIKey is RLUGFRQDQZOUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S2/c1-9(2)6-7-16-20(17,18)14-10(3)12-8-11(15)4-5-13(12)19-14/h4-5,8,16H,1,6-7H2,2-3H3.
What are the key properties of 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide?
5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide has a molecular weight of 329.87 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 89104378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).