N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide

C24H27N5O2S2 — CID 164973464

IUPACN-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCc1ccc(-c2ncc(-c3ccc(Nc4nccn4C)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C24H27N5O2S2/c1-16-6-8-17(9-7-16)22-26-15-20(32-22)19-11-10-18(27-23-25-12-13-29(23)5)14-21(19)33(30,31)28-24(2,3)4/h6-15,28H,1-5H3,(H,25,27)
InChIKeyCDSAEJJCMVDCDK-UHFFFAOYSA-N
MW481.65 g/mol
LogP5.34
Rot. Bonds6

About N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide

N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide (PubChem CID 164973464) has the molecular formula C24H27N5O2S2 and a molecular weight of 481.65 g/mol. Its IUPAC name is N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide
PubChem CID164973464
Molecular FormulaC24H27N5O2S2
Molecular Weight481.65 g/mol
Exact Mass481.16
IUPAC NameN-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide
SMILESCc1ccc(-c2ncc(-c3ccc(Nc4nccn4C)cc3S(=O)(=O)NC(C)(C)C)s2)cc1
InChIInChI=1S/C24H27N5O2S2/c1-16-6-8-17(9-7-16)22-26-15-20(32-22)19-11-10-18(27-23-25-12-13-29(23)5)14-21(19)33(30,31)28-24(2,3)4/h6-15,28H,1-5H3,(H,25,27)
InChIKeyCDSAEJJCMVDCDK-UHFFFAOYSA-N
XLogP5.34
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide (CID 164973464) is N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide is Cc1ccc(-c2ncc(-c3ccc(Nc4nccn4C)cc3S(=O)(=O)NC(C)(C)C)s2)cc1.
What is the InChIKey of N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
The InChIKey is CDSAEJJCMVDCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S2/c1-16-6-8-17(9-7-16)22-26-15-20(32-22)19-11-10-18(27-23-25-12-13-29(23)5)14-21(19)33(30,31)28-24(2,3)4/h6-15,28H,1-5H3,(H,25,27).
What are the key properties of N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide?
N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide has a molecular weight of 481.65 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[(1-methylimidazol-2-yl)amino]-2-[2-(4-methylphenyl)-1,3-thiazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 164973464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).