N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide

C9H9BrClN3O2S3 — CID 80577359

IUPACN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide
SMILESCC(N)c1csc(NS(=O)(=O)c2cc(Cl)c(Br)s2)n1
InChIInChI=1S/C9H9BrClN3O2S3/c1-4(12)6-3-17-9(13-6)14-19(15,16)7-2-5(11)8(10)18-7/h2-4H,12H2,1H3,(H,13,14)
InChIKeyHILHVVPHMKGWMC-UHFFFAOYSA-N
MW402.75 g/mol
LogP3.44
Rot. Bonds4

About N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide

N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide (PubChem CID 80577359) has the molecular formula C9H9BrClN3O2S3 and a molecular weight of 402.75 g/mol. Its IUPAC name is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide
PubChem CID80577359
Molecular FormulaC9H9BrClN3O2S3
Molecular Weight402.75 g/mol
Exact Mass400.87
IUPAC NameN-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide
SMILESCC(N)c1csc(NS(=O)(=O)c2cc(Cl)c(Br)s2)n1
InChIInChI=1S/C9H9BrClN3O2S3/c1-4(12)6-3-17-9(13-6)14-19(15,16)7-2-5(11)8(10)18-7/h2-4H,12H2,1H3,(H,13,14)
InChIKeyHILHVVPHMKGWMC-UHFFFAOYSA-N
XLogP3.44
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide?
The IUPAC name of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide (CID 80577359) is N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide.
What is the SMILES notation for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide?
The canonical SMILES for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide is CC(N)c1csc(NS(=O)(=O)c2cc(Cl)c(Br)s2)n1.
What is the InChIKey of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide?
The InChIKey is HILHVVPHMKGWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3O2S3/c1-4(12)6-3-17-9(13-6)14-19(15,16)7-2-5(11)8(10)18-7/h2-4H,12H2,1H3,(H,13,14).
What are the key properties of N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide?
N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide has a molecular weight of 402.75 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoethyl)-1,3-thiazol-2-yl]-5-bromo-4-chlorothiophene-2-sulfonamide is sourced from PubChem (CID 80577359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).