N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide

C27H22N2O3S2 — CID 138592964

IUPACN-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)c1ccc2c(c1)SCN2
InChIInChI=1S/C27H22N2O3S2/c30-27(22-10-15-25-26(16-22)33-18-29-25)28-17-19-6-11-23(12-7-19)34(31,32)24-13-8-21(9-14-24)20-4-2-1-3-5-20/h1-16,29H,17-18H2,(H,28,30)
InChIKeyFMZNCOUGRMBZNY-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.59
Rot. Bonds6

About N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide

N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide (PubChem CID 138592964) has the molecular formula C27H22N2O3S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide
PubChem CID138592964
Molecular FormulaC27H22N2O3S2
Molecular Weight486.62 g/mol
Exact Mass486.11
IUPAC NameN-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)c1ccc2c(c1)SCN2
InChIInChI=1S/C27H22N2O3S2/c30-27(22-10-15-25-26(16-22)33-18-29-25)28-17-19-6-11-23(12-7-19)34(31,32)24-13-8-21(9-14-24)20-4-2-1-3-5-20/h1-16,29H,17-18H2,(H,28,30)
InChIKeyFMZNCOUGRMBZNY-UHFFFAOYSA-N
XLogP5.59
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(benzenesulfonyl)phenyl]methyl]quinoline-6-carboxamide
CID 56943128
N-benzyl-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614366
N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
N-benzyl-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385970
N-benzyl-4-[(4-phenylphenyl)sulfonylamino]benzamide
CID 46386320
N-[[4-(3-ethylphenyl)sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide;N-[[4-(3-phenylphenyl)sulfonylphenyl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 90012416
N-benzyl-3-(4-carbamoylphenyl)benzamide
CID 117092674
3-(benzenesulfonyl)-4-hydroxy-N-[(4-methylphenyl)methyl]-2-oxo-1H-quinoline-7-carboxamide
CID 54687792
N-benzyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 28638755
N-[[4-(benzenesulfonyl)phenyl]methyl]imidazo[1,2-a]pyrimidine-6-carboxamide
CID 71818455
N,4-dibenzyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 6622632
N-[[4-[4-(pyrrolidine-1-carbonyl)phenyl]sulfonylphenyl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 70984780

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide (CID 138592964) is N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)c1ccc2c(c1)SCN2.
What is the InChIKey of N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is FMZNCOUGRMBZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S2/c30-27(22-10-15-25-26(16-22)33-18-29-25)28-17-19-6-11-23(12-7-19)34(31,32)24-13-8-21(9-14-24)20-4-2-1-3-5-20/h1-16,29H,17-18H2,(H,28,30).
What are the key properties of N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide?
N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-phenylphenyl)sulfonylphenyl]methyl]-2,3-dihydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 138592964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).