N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide

C24H22N2O3S2 — CID 26844623

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cccc(S(=O)(=O)C(C)C)c4)cc3)sc2c1
InChIInChI=1S/C24H22N2O3S2/c1-15(2)31(28,29)20-6-4-5-18(14-20)23(27)25-19-10-8-17(9-11-19)24-26-21-12-7-16(3)13-22(21)30-24/h4-15H,1-3H3,(H,25,27)
InChIKeyDFJVKZZRPFCKAM-UHFFFAOYSA-N
MW450.59 g/mol
LogP5.71
Rot. Bonds5

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide (PubChem CID 26844623) has the molecular formula C24H22N2O3S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide
PubChem CID26844623
Molecular FormulaC24H22N2O3S2
Molecular Weight450.59 g/mol
Exact Mass450.11
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4cccc(S(=O)(=O)C(C)C)c4)cc3)sc2c1
InChIInChI=1S/C24H22N2O3S2/c1-15(2)31(28,29)20-6-4-5-18(14-20)23(27)25-19-10-8-17(9-11-19)24-26-21-12-7-16(3)13-22(21)30-24/h4-15H,1-3H3,(H,25,27)
InChIKeyDFJVKZZRPFCKAM-UHFFFAOYSA-N
XLogP5.71
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2514088
3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 108792592
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
4-(tert-butylsulfonylamino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 20630338
3,4-dichloro-N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]benzamide
CID 154464144
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
3-amino-5-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 91217889
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide
CID 11316678

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide (CID 26844623) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide is Cc1ccc2nc(-c3ccc(NC(=O)c4cccc(S(=O)(=O)C(C)C)c4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide?
The InChIKey is DFJVKZZRPFCKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S2/c1-15(2)31(28,29)20-6-4-5-18(14-20)23(27)25-19-10-8-17(9-11-19)24-26-21-12-7-16(3)13-22(21)30-24/h4-15H,1-3H3,(H,25,27).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide has a molecular weight of 450.59 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 26844623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).