2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide

C14H16BrNO4S2 — CID 9188372

IUPAC2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N[C@@H](C)c2cccs2)cc1OC
InChIInChI=1S/C14H16BrNO4S2/c1-9(13-5-4-6-21-13)16-22(17,18)14-8-12(20-3)11(19-2)7-10(14)15/h4-9,16H,1-3H3/t9-/m0/s1
InChIKeyJAVJHIDZUGFVDT-VIFPVBQESA-N
MW406.32 g/mol
LogP3.57
Rot. Bonds6

About 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide

2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide (PubChem CID 9188372) has the molecular formula C14H16BrNO4S2 and a molecular weight of 406.32 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide
PubChem CID9188372
Molecular FormulaC14H16BrNO4S2
Molecular Weight406.32 g/mol
Exact Mass404.97
IUPAC Name2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)N[C@@H](C)c2cccs2)cc1OC
InChIInChI=1S/C14H16BrNO4S2/c1-9(13-5-4-6-21-13)16-22(17,18)14-8-12(20-3)11(19-2)7-10(14)15/h4-9,16H,1-3H3/t9-/m0/s1
InChIKeyJAVJHIDZUGFVDT-VIFPVBQESA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-4,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 9185824
2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 9185826
2,5-dibromo-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 43001328
2-bromo-4-fluoro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 47257678
4-amino-2-bromo-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 43534326
2-bromo-4,5-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55386981
5-amino-4-bromo-2-methyl-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 114625113
4-bromo-2,6-dichloro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 43001330
1-(3-bromo-4-methoxyphenyl)-N-[(1R)-1-thiophen-2-ylethyl]ethanamine
CID 81399004
2-bromo-4,5-dimethoxy-N-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 9188295
2-bromo-N-(2,6-dichlorophenyl)-4,5-dimethoxybenzenesulfonamide
CID 112773648
5-bromo-N-(1-thiophen-2-ylethyl)thiophene-2-sulfonamide
CID 51169859

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide (CID 9188372) is 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)N[C@@H](C)c2cccs2)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide?
The InChIKey is JAVJHIDZUGFVDT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16BrNO4S2/c1-9(13-5-4-6-21-13)16-22(17,18)14-8-12(20-3)11(19-2)7-10(14)15/h4-9,16H,1-3H3/t9-/m0/s1.
What are the key properties of 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide?
2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide has a molecular weight of 406.32 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-[(1S)-1-thiophen-2-ylethyl]benzenesulfonamide is sourced from PubChem (CID 9188372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).