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

C16H21BrClNO2S2 — CID 58713396

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

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

N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (PubChem CID 58713396) has the molecular formula C16H21BrClNO2S2 and a molecular weight of 438.84 g/mol. Its IUPAC name is N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
PubChem CID58713396
Molecular FormulaC16H21BrClNO2S2
Molecular Weight438.84 g/mol
Exact Mass436.99
IUPAC NameN-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
SMILESCCCN(CC(Br)CC)S(=O)(=O)c1sc2ccc(Cl)cc2c1C
InChIInChI=1S/C16H21BrClNO2S2/c1-4-8-19(10-12(17)5-2)23(20,21)16-11(3)14-9-13(18)6-7-15(14)22-16/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyABHFPWRZJYMGSY-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'}

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Related Compounds

5-chloro-N-(2-hydroxypropyl)-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713277
N-(1-bromobutan-2-yl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide
CID 58713165
3-[4-[1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yloxy]-2-methoxyphenyl]propanoic acid
CID 58713040
ethyl 2-[4-[(2R)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]propan-2-yl]sulfanyl-2-methylphenoxy]acetate
CID 58713207
N-[(2S)-2-hydroxypropyl]-3-methyl-N-propyl-5-(trifluoromethyl)-1-benzothiophene-2-sulfonamide
CID 58713403
5-chloro-3-methyl-2-methylsulfonyl-1-benzothiophene
CID 58861002
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]phenoxy]acetic acid
CID 58713312
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
5-chloro-2-(chloromethylsulfonyl)-3-methyl-1-benzothiophene
CID 11266391
5-chloro-N,3-dimethyl-1-benzothiophene-2-sulfonamide
CID 23548743
2-[4-[2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl-propylamino]ethylsulfanyl]-2-(1,1-difluoroethyl)phenoxy]acetic acid
CID 162579901

Frequently Asked Questions

What is the IUPAC name of N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide (CID 58713396) is N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide is CCCN(CC(Br)CC)S(=O)(=O)c1sc2ccc(Cl)cc2c1C.
What is the InChIKey of N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
The InChIKey is ABHFPWRZJYMGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClNO2S2/c1-4-8-19(10-12(17)5-2)23(20,21)16-11(3)14-9-13(18)6-7-15(14)22-16/h6-7,9,12H,4-5,8,10H2,1-3H3.
What are the key properties of N-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide?
N-(2-bromobutyl)-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-(2-bromobutyl)-5-chloro-3-methyl-N-propyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 58713396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).