5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide

C17H18ClNO2S2 — CID 143585802

IUPAC5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide
SMILESC=C/C=C\C(=C)CN(C)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C17H18ClNO2S2/c1-5-6-7-12(2)11-19(4)23(20,21)17-13(3)15-10-14(18)8-9-16(15)22-17/h5-10H,1-2,11H2,3-4H3/b7-6-
InChIKeyUKQONIVAWKYILH-SREVYHEPSA-N
MW367.92 g/mol
LogP4.78
Rot. Bonds6

About 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide

5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide (PubChem CID 143585802) has the molecular formula C17H18ClNO2S2 and a molecular weight of 367.92 g/mol. Its IUPAC name is 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide
PubChem CID143585802
Molecular FormulaC17H18ClNO2S2
Molecular Weight367.92 g/mol
Exact Mass367.05
IUPAC Name5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide
SMILESC=C/C=C\C(=C)CN(C)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C17H18ClNO2S2/c1-5-6-7-12(2)11-19(4)23(20,21)17-13(3)15-10-14(18)8-9-16(15)22-17/h5-10H,1-2,11H2,3-4H3/b7-6-
InChIKeyUKQONIVAWKYILH-SREVYHEPSA-N
XLogP4.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
5-chloro-3-methyl-N-(3-methylbut-3-enyl)-1-benzothiophene-2-sulfonamide
CID 89104378
N-benzyl-5-chloro-N-(2-hydroxyethyl)-3-methyl-1-benzothiophene-2-sulfonamide
CID 68743674
N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713396
5-chloro-N-(2-hydroxyethyl)-3-methyl-N-(3-phenylpropyl)-1-benzothiophene-2-sulfonamide
CID 86608155
N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713165
(1-carbamoylcyclopenta-2,4-dien-1-yl) 5-chloro-3-methyl-1-benzothiophene-2-sulfonate
CID 91278988
5-chloro-3-methyl-N-(4-methylphenyl)-1-benzothiophene-2-sulfonamide
CID 2824261
1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-4-ethylpiperidine
CID 58906119

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide (CID 143585802) is 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide is C=C/C=C\C(=C)CN(C)S(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is UKQONIVAWKYILH-SREVYHEPSA-N. The full InChI is InChI=1S/C17H18ClNO2S2/c1-5-6-7-12(2)11-19(4)23(20,21)17-13(3)15-10-14(18)8-9-16(15)22-17/h5-10H,1-2,11H2,3-4H3/b7-6-.
What are the key properties of 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide?
5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 367.92 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,3-dimethyl-N-[(3Z)-2-methylidenehexa-3,5-dienyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 143585802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).