5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide

C16H19BrN2O3S2 — CID 97104867

IUPAC5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide
SMILESCN(C)[C@H](CNS(=O)(=O)c1ccc(Br)s1)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H19BrN2O3S2/c1-19(2)13(11-3-4-14-12(9-11)7-8-22-14)10-18-24(20,21)16-6-5-15(17)23-16/h3-6,9,13,18H,7-8,10H2,1-2H3/t13-/m1/s1
InChIKeyHMNJQGVMHFHNGQ-CYBMUJFWSA-N
MW431.38 g/mol
LogP3.03
Rot. Bonds6

About 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide

5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide (PubChem CID 97104867) has the molecular formula C16H19BrN2O3S2 and a molecular weight of 431.38 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide
PubChem CID97104867
Molecular FormulaC16H19BrN2O3S2
Molecular Weight431.38 g/mol
Exact Mass430.00
IUPAC Name5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide
SMILESCN(C)[C@H](CNS(=O)(=O)c1ccc(Br)s1)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H19BrN2O3S2/c1-19(2)13(11-3-4-14-12(9-11)7-8-22-14)10-18-24(20,21)16-6-5-15(17)23-16/h3-6,9,13,18H,7-8,10H2,1-2H3/t13-/m1/s1
InChIKeyHMNJQGVMHFHNGQ-CYBMUJFWSA-N
XLogP3.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.38
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide
CID 90558055
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-methoxybenzenesulfonamide
CID 90558041
5-bromo-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]thiophene-2-sulfonamide
CID 55353993
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-propoxybenzenesulfonamide
CID 90558086
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 90558062
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-4-ethoxy-3-methylbenzenesulfonamide
CID 90558084
N-[2-(dimethylamino)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 16907069
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)ethanesulfonamide
CID 71798200
N'-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)-N,N-dimethylethane-1,2-diamine
CID 116906138
1-(2,3-dihydro-1-benzofuran-5-yl)-N,N,3-trimethylbutane-1,4-diamine
CID 116905506
N'-cyclopropyl-N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]oxamide
CID 90558113
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]-3-(3,5-dimethylphenyl)urea
CID 90558202

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide (CID 97104867) is 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide is CN(C)[C@H](CNS(=O)(=O)c1ccc(Br)s1)c1ccc2c(c1)CCO2.
What is the InChIKey of 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The InChIKey is HMNJQGVMHFHNGQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19BrN2O3S2/c1-19(2)13(11-3-4-14-12(9-11)7-8-22-14)10-18-24(20,21)16-6-5-15(17)23-16/h3-6,9,13,18H,7-8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide has a molecular weight of 431.38 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(dimethylamino)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 97104867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).