N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide

C19H21BrN2O2S2 — CID 11546953

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O2S2/c20-15-1-3-16(4-2-15)26(23,24)22-18-21-17(11-25-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2,(H,21,22)
InChIKeyFCIIMIVSMHBHLP-UHFFFAOYSA-N
MW453.43 g/mol
LogP5.17
Rot. Bonds4

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide (PubChem CID 11546953) has the molecular formula C19H21BrN2O2S2 and a molecular weight of 453.43 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide
PubChem CID11546953
Molecular FormulaC19H21BrN2O2S2
Molecular Weight453.43 g/mol
Exact Mass452.02
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide
SMILESO=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O2S2/c20-15-1-3-16(4-2-15)26(23,24)22-18-21-17(11-25-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2,(H,21,22)
InChIKeyFCIIMIVSMHBHLP-UHFFFAOYSA-N
XLogP5.17
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide (CID 11546953) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide is O=S(=O)(Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1)c1ccc(Br)cc1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide?
The InChIKey is FCIIMIVSMHBHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S2/c20-15-1-3-16(4-2-15)26(23,24)22-18-21-17(11-25-18)19-8-12-5-13(9-19)7-14(6-12)10-19/h1-4,11-14H,5-10H2,(H,21,22).
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide has a molecular weight of 453.43 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 11546953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).