N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide

C13H16BrN3O2S2 — CID 60823723

IUPACN-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1ccc(S(=O)(=O)Nc2ncc(Br)s2)cc1
InChIInChI=1S/C13H16BrN3O2S2/c1-9(2)15-7-10-3-5-11(6-4-10)21(18,19)17-13-16-8-12(14)20-13/h3-6,8-9,15H,7H2,1-2H3,(H,16,17)
InChIKeyMNNIBUXMVYWRCU-UHFFFAOYSA-N
MW390.33 g/mol
LogP3.20
Rot. Bonds6

About N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide

N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide (PubChem CID 60823723) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
PubChem CID60823723
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC NameN-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide
SMILESCC(C)NCc1ccc(S(=O)(=O)Nc2ncc(Br)s2)cc1
InChIInChI=1S/C13H16BrN3O2S2/c1-9(2)15-7-10-3-5-11(6-4-10)21(18,19)17-13-16-8-12(14)20-13/h3-6,8-9,15H,7H2,1-2H3,(H,16,17)
InChIKeyMNNIBUXMVYWRCU-UHFFFAOYSA-N
XLogP3.20
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The IUPAC name of N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide (CID 60823723) is N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide.
What is the SMILES notation for N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The canonical SMILES for N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide is CC(C)NCc1ccc(S(=O)(=O)Nc2ncc(Br)s2)cc1.
What is the InChIKey of N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
The InChIKey is MNNIBUXMVYWRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-9(2)15-7-10-3-5-11(6-4-10)21(18,19)17-13-16-8-12(14)20-13/h3-6,8-9,15H,7H2,1-2H3,(H,16,17).
What are the key properties of N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide?
N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide has a molecular weight of 390.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-1,3-thiazol-2-yl)-4-[(propan-2-ylamino)methyl]benzenesulfonamide is sourced from PubChem (CID 60823723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).