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

C20H24ClN3O2S2 — CID 168581558

IUPACN-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C20H24ClN3O2S2/c21-19-23-12-17(27-19)11-22-16-1-3-18(4-2-16)28(25,26)24-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15,22,24H,5-11H2
InChIKeyLNQWNTYGZLGIBP-UHFFFAOYSA-N
MW438.02 g/mol
LogP4.66
Rot. Bonds6

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

N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide (PubChem CID 168581558) has the molecular formula C20H24ClN3O2S2 and a molecular weight of 438.02 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
PubChem CID168581558
Molecular FormulaC20H24ClN3O2S2
Molecular Weight438.02 g/mol
Exact Mass437.10
IUPAC NameN-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
SMILESO=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C20H24ClN3O2S2/c21-19-23-12-17(27-19)11-22-16-1-3-18(4-2-16)28(25,26)24-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15,22,24H,5-11H2
InChIKeyLNQWNTYGZLGIBP-UHFFFAOYSA-N
XLogP4.66
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.02
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 168579634
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-propan-2-ylbenzenesulfonamide
CID 75434080
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 168579937
1-adamantylmethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168581447
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 168583916
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
CID 168583262
tert-butyl 4-[[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 168581724
3-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]pyrrolidine-2,5-dione
CID 168582655
N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide
CID 168582182
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]boronic acid
CID 168583966
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide (CID 168581558) is N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide is O=S(=O)(NC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cnc(Cl)s2)cc1.
What is the InChIKey of N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide?
The InChIKey is LNQWNTYGZLGIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O2S2/c21-19-23-12-17(27-19)11-22-16-1-3-18(4-2-16)28(25,26)24-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15,22,24H,5-11H2.
What are the key properties of N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide?
N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide has a molecular weight of 438.02 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 168581558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).