4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide

C12H14ClN3O2S2 — CID 60983542

IUPAC4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
SMILESCCc1ncc(CNc2cc(S(N)(=O)=O)ccc2Cl)s1
InChIInChI=1S/C12H14ClN3O2S2/c1-2-12-16-7-8(19-12)6-15-11-5-9(20(14,17)18)3-4-10(11)13/h3-5,7,15H,2,6H2,1H3,(H2,14,17,18)
InChIKeyRABXGIDIJVVUNR-UHFFFAOYSA-N
MW331.85 g/mol
LogP2.62
Rot. Bonds5

About 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide

4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide (PubChem CID 60983542) has the molecular formula C12H14ClN3O2S2 and a molecular weight of 331.85 g/mol. Its IUPAC name is 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
PubChem CID60983542
Molecular FormulaC12H14ClN3O2S2
Molecular Weight331.85 g/mol
Exact Mass331.02
IUPAC Name4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
SMILESCCc1ncc(CNc2cc(S(N)(=O)=O)ccc2Cl)s1
InChIInChI=1S/C12H14ClN3O2S2/c1-2-12-16-7-8(19-12)6-15-11-5-9(20(14,17)18)3-4-10(11)13/h3-5,7,15H,2,6H2,1H3,(H2,14,17,18)
InChIKeyRABXGIDIJVVUNR-UHFFFAOYSA-N
XLogP2.62
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide?
The IUPAC name of 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide (CID 60983542) is 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide is CCc1ncc(CNc2cc(S(N)(=O)=O)ccc2Cl)s1.
What is the InChIKey of 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide?
The InChIKey is RABXGIDIJVVUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S2/c1-2-12-16-7-8(19-12)6-15-11-5-9(20(14,17)18)3-4-10(11)13/h3-5,7,15H,2,6H2,1H3,(H2,14,17,18).
What are the key properties of 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide?
4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide has a molecular weight of 331.85 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 60983542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).