N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine

C23H19ClN2O4S3 — CID 135000474

IUPACN-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
SMILESCc1ccc(S(=O)(=O)c2nc(NCc3ccccc3)sc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O4S3/c1-16-7-11-19(12-8-16)32(27,28)21-22(33(29,30)20-13-9-18(24)10-14-20)31-23(26-21)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,26)
InChIKeyVSQRVULEKFOVGK-UHFFFAOYSA-N
MW519.07 g/mol
LogP5.38
Rot. Bonds7

About N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine

N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine (PubChem CID 135000474) has the molecular formula C23H19ClN2O4S3 and a molecular weight of 519.07 g/mol. Its IUPAC name is N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
PubChem CID135000474
Molecular FormulaC23H19ClN2O4S3
Molecular Weight519.07 g/mol
Exact Mass518.02
IUPAC NameN-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine
SMILESCc1ccc(S(=O)(=O)c2nc(NCc3ccccc3)sc2S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H19ClN2O4S3/c1-16-7-11-19(12-8-16)32(27,28)21-22(33(29,30)20-13-9-18(24)10-14-20)31-23(26-21)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,26)
InChIKeyVSQRVULEKFOVGK-UHFFFAOYSA-N
XLogP5.38
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.07
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine?
The IUPAC name of N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine (CID 135000474) is N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine?
The canonical SMILES for N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine is Cc1ccc(S(=O)(=O)c2nc(NCc3ccccc3)sc2S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine?
The InChIKey is VSQRVULEKFOVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S3/c1-16-7-11-19(12-8-16)32(27,28)21-22(33(29,30)20-13-9-18(24)10-14-20)31-23(26-21)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,25,26).
What are the key properties of N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine?
N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine has a molecular weight of 519.07 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-(4-chlorophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-2-amine is sourced from PubChem (CID 135000474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).