3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide

C12H13BrClN3O3S — CID 65231743

IUPAC3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NCCc1cnc[nH]1
InChIInChI=1S/C12H13BrClN3O3S/c1-20-12-10(13)4-8(14)5-11(12)21(18,19)17-3-2-9-6-15-7-16-9/h4-7,17H,2-3H2,1H3,(H,15,16)
InChIKeyDPPOFHUCPNRPQW-UHFFFAOYSA-N
MW394.68 g/mol
LogP2.36
Rot. Bonds6

About 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide

3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide (PubChem CID 65231743) has the molecular formula C12H13BrClN3O3S and a molecular weight of 394.68 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
PubChem CID65231743
Molecular FormulaC12H13BrClN3O3S
Molecular Weight394.68 g/mol
Exact Mass392.95
IUPAC Name3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NCCc1cnc[nH]1
InChIInChI=1S/C12H13BrClN3O3S/c1-20-12-10(13)4-8(14)5-11(12)21(18,19)17-3-2-9-6-15-7-16-9/h4-7,17H,2-3H2,1H3,(H,15,16)
InChIKeyDPPOFHUCPNRPQW-UHFFFAOYSA-N
XLogP2.36
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
CID 65231192
3-amino-5-chloro-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 103051653
3-(aminomethyl)-5-chloro-N-(1H-imidazol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 106069749
2,5-dichloro-N-[2-(1H-imidazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 65231103
2-bromo-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231327
2,5-dibromo-N-[2-(1H-imidazol-5-yl)ethyl]thiophene-3-sulfonamide
CID 65231462
methyl 2-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 43423225
2-bromo-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylaminomethyl)benzenesulfonamide
CID 106066538
3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 112812715
3-N-[2-(1H-imidazol-5-yl)ethyl]benzene-1,3-disulfonamide
CID 65231464
5-chloro-6-(ethylamino)-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 65236588
5-amino-2-ethoxy-N-[2-(1H-imidazol-5-yl)ethyl]benzenesulfonamide
CID 65231475

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide (CID 65231743) is 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)NCCc1cnc[nH]1.
What is the InChIKey of 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide?
The InChIKey is DPPOFHUCPNRPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3O3S/c1-20-12-10(13)4-8(14)5-11(12)21(18,19)17-3-2-9-6-15-7-16-9/h4-7,17H,2-3H2,1H3,(H,15,16).
What are the key properties of 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide?
3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide has a molecular weight of 394.68 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 65231743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).