N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide

C22H27ClN2O3S2 — CID 11612438

IUPACN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N(CCO)c1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C22H27ClN2O3S2/c1-14-18(23)3-2-4-19(14)30(27,28)25(5-6-26)21-24-20(13-29-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-4,13,15-17,26H,5-12H2,1H3
InChIKeyKTFACIVTEFIFLR-UHFFFAOYSA-N
MW467.06 g/mol
LogP4.76
Rot. Bonds6

About N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide

N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide (PubChem CID 11612438) has the molecular formula C22H27ClN2O3S2 and a molecular weight of 467.06 g/mol. Its IUPAC name is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
PubChem CID11612438
Molecular FormulaC22H27ClN2O3S2
Molecular Weight467.06 g/mol
Exact Mass466.12
IUPAC NameN-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N(CCO)c1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIInChI=1S/C22H27ClN2O3S2/c1-14-18(23)3-2-4-19(14)30(27,28)25(5-6-26)21-24-20(13-29-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-4,13,15-17,26H,5-12H2,1H3
InChIKeyKTFACIVTEFIFLR-UHFFFAOYSA-N
XLogP4.76
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.06
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylmethyl)-3-chloro-2-methylbenzenesulfonamide
CID 24891141
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-N-methyl-4-propylbenzenesulfonamide
CID 11546482
3-chloro-N-[4-(1-hydroxycyclopropyl)-1,3-thiazol-2-yl]-2-methylbenzenesulfonamide
CID 11537498
3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N,2-dimethylbenzenesulfonamide
CID 113351322
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-2,3,4-trichlorobenzenesulfonamide
CID 11605361
2-[2-(N-(3-chloro-2-methylphenyl)sulfonylanilino)-1,3-thiazol-4-yl]-N-methyl-N-propan-2-ylacetamide
CID 138545364
3-chloro-N-cyclopentyl-N,2-dimethylbenzenesulfonamide
CID 112823940
2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
CID 71246442
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]methyl]adamantane-1-carboxamide
CID 70266745
2,3-dichloro-N-cyclopropyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577659
2-chloro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 60962314
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 11595919

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The IUPAC name of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide (CID 11612438) is N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)N(CCO)c1nc(C23CC4CC(CC(C4)C2)C3)cs1.
What is the InChIKey of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
The InChIKey is KTFACIVTEFIFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S2/c1-14-18(23)3-2-4-19(14)30(27,28)25(5-6-26)21-24-20(13-29-21)22-10-15-7-16(11-22)9-17(8-15)12-22/h2-4,13,15-17,26H,5-12H2,1H3.
What are the key properties of N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide?
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide has a molecular weight of 467.06 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-3-chloro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 11612438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).