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

C18H18ClN3O2S2 — CID 168582182

IUPACN-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C18H18ClN3O2S2/c1-22(13-14-5-3-2-4-6-14)26(23,24)17-9-7-15(8-10-17)20-11-16-12-21-18(19)25-16/h2-10,12,20H,11,13H2,1H3
InChIKeyFFXKSPVRPSNKJD-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.23
Rot. Bonds7

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

N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide (PubChem CID 168582182) has the molecular formula C18H18ClN3O2S2 and a molecular weight of 407.95 g/mol. Its IUPAC name is N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide
PubChem CID168582182
Molecular FormulaC18H18ClN3O2S2
Molecular Weight407.95 g/mol
Exact Mass407.05
IUPAC NameN-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc(NCc2cnc(Cl)s2)cc1
InChIInChI=1S/C18H18ClN3O2S2/c1-22(13-14-5-3-2-4-6-14)26(23,24)17-9-7-15(8-10-17)20-11-16-12-21-18(19)25-16/h2-10,12,20H,11,13H2,1H3
InChIKeyFFXKSPVRPSNKJD-UHFFFAOYSA-N
XLogP4.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 168579937
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methylsulfonylaniline
CID 168579595
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-pyrimidin-2-ylbenzenesulfonamide
CID 168579634
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 168583916
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(2-phenoxyethoxy)aniline
CID 168583829
3-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethylpropanamide
CID 168583840
N-cyclopropyl-N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 71997918
N-benzyl-N-methyl-2-(methylamino)pyrimidine-5-sulfonamide
CID 62150452
1-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 168581662
2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-methylacetamide
CID 168583841
N-[4-[benzyl(methyl)sulfamoyl]phenyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 35342187

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide (CID 168582182) is N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc(NCc2cnc(Cl)s2)cc1.
What is the InChIKey of N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide?
The InChIKey is FFXKSPVRPSNKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S2/c1-22(13-14-5-3-2-4-6-14)26(23,24)17-9-7-15(8-10-17)20-11-16-12-21-18(19)25-16/h2-10,12,20H,11,13H2,1H3.
What are the key properties of N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide?
N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide has a molecular weight of 407.95 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 168582182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).