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

C18H20ClN5O3S2 — CID 168583262

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(C2CCOCC2)c1)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C18H20ClN5O3S2/c19-18-21-11-16(28-18)10-20-13-1-3-17(4-2-13)29(25,26)23-14-9-22-24(12-14)15-5-7-27-8-6-15/h1-4,9,11-12,15,20,23H,5-8,10H2
InChIKeyBASNELVICITVKG-UHFFFAOYSA-N
MW453.98 g/mol
LogP3.76
Rot. Bonds7

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

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide (PubChem CID 168583262) has the molecular formula C18H20ClN5O3S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
PubChem CID168583262
Molecular FormulaC18H20ClN5O3S2
Molecular Weight453.98 g/mol
Exact Mass453.07
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cnn(C2CCOCC2)c1)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C18H20ClN5O3S2/c19-18-21-11-16(28-18)10-20-13-1-3-17(4-2-13)29(25,26)23-14-9-22-24(12-14)15-5-7-27-8-6-15/h1-4,9,11-12,15,20,23H,5-8,10H2
InChIKeyBASNELVICITVKG-UHFFFAOYSA-N
XLogP3.76
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.98
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 168583916
3-chloro-4-fluoro-N-[1-[(3S)-oxolan-3-yl]pyrazol-4-yl]benzenesulfonamide
CID 97428238
3-chloro-2-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
CID 90597875
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
N-(1-adamantyl)-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 168581558
3-nitro-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
CID 90597867
4-methoxy-3-methyl-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
CID 90597852
N-[1-(oxan-4-yl)pyrazol-4-yl]methanesulfonamide
CID 71810286
3-methoxy-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide
CID 71810300
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 168579937

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide (CID 168583262) is 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide is O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1ccc(NCc2cnc(Cl)s2)cc1.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
The InChIKey is BASNELVICITVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S2/c19-18-21-11-16(28-18)10-20-13-1-3-17(4-2-13)29(25,26)23-14-9-22-24(12-14)15-5-7-27-8-6-15/h1-4,9,11-12,15,20,23H,5-8,10H2.
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide?
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide has a molecular weight of 453.98 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-[1-(oxan-4-yl)pyrazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 168583262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).