N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide

C18H17Cl2N3O2S2 — CID 71600641

IUPACN-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Nc2nccs2)C(Cl)(Cl)c2ccccc2)cc1
InChIInChI=1S/C18H17Cl2N3O2S2/c1-13-7-9-15(10-8-13)27(24,25)23-16(22-17-21-11-12-26-17)18(19,20)14-5-3-2-4-6-14/h2-12,16,23H,1H3,(H,21,22)
InChIKeySQHBSUXNFCKOKX-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.50
Rot. Bonds7

About N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide

N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide (PubChem CID 71600641) has the molecular formula C18H17Cl2N3O2S2 and a molecular weight of 442.39 g/mol. Its IUPAC name is N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide
PubChem CID71600641
Molecular FormulaC18H17Cl2N3O2S2
Molecular Weight442.39 g/mol
Exact Mass441.01
IUPAC NameN-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC(Nc2nccs2)C(Cl)(Cl)c2ccccc2)cc1
InChIInChI=1S/C18H17Cl2N3O2S2/c1-13-7-9-15(10-8-13)27(24,25)23-16(22-17-21-11-12-26-17)18(19,20)14-5-3-2-4-6-14/h2-12,16,23H,1H3,(H,21,22)
InChIKeySQHBSUXNFCKOKX-UHFFFAOYSA-N
XLogP4.50
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2,2-dichloro-2-phenyl-1-(pyridin-2-ylamino)ethyl]-4-methylbenzenesulfonamide
CID 71600510
2-[(4-methylphenyl)sulfonylamino]-N-(1,3-thiazol-2-yl)propanamide
CID 3613699
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672
N-[2,2-dichloro-1-[(4-chlorophenyl)sulfonylamino]-2-phenylethyl]ethanethioamide
CID 11189825
(2R)-2-(benzenesulfonamido)-3-methyl-N-(1,3-thiazol-2-yl)butanamide
CID 2118573
4-methyl-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 40664770
5-(4-methylphenyl)-1-phenyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrazole-3-carboxamide
CID 138377449
4-[8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-17-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 5185745
N-(dithiophen-2-ylmethyl)-4-methylbenzenesulfonamide
CID 12000205
N'-[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]-4-methylbenzenesulfonohydrazide
CID 19147594
4-benzylsulfonyl-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 87471470
4-[[4-(4-methylphenyl)phthalazin-1-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 3142176

Frequently Asked Questions

What is the IUPAC name of N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide (CID 71600641) is N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC(Nc2nccs2)C(Cl)(Cl)c2ccccc2)cc1.
What is the InChIKey of N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is SQHBSUXNFCKOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O2S2/c1-13-7-9-15(10-8-13)27(24,25)23-16(22-17-21-11-12-26-17)18(19,20)14-5-3-2-4-6-14/h2-12,16,23H,1H3,(H,21,22).
What are the key properties of N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide?
N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 442.39 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-dichloro-2-phenyl-1-(1,3-thiazol-2-ylamino)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 71600641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).