N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

C25H24N4O3S2 — CID 31527069

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)c2)CC1
InChIInChI=1S/C25H24N4O3S2/c1-28-13-15-29(16-14-28)34(31,32)21-6-4-5-19(17-21)24(30)26-20-11-9-18(10-12-20)25-27-22-7-2-3-8-23(22)33-25/h2-12,17H,13-16H2,1H3,(H,26,30)
InChIKeyOQJALYWKIFSESD-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.15
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (PubChem CID 31527069) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
PubChem CID31527069
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)c2)CC1
InChIInChI=1S/C25H24N4O3S2/c1-28-13-15-29(16-14-28)34(31,32)21-6-4-5-19(17-21)24(30)26-20-11-9-18(10-12-20)25-27-22-7-2-3-8-23(22)33-25/h2-12,17H,13-16H2,1H3,(H,26,30)
InChIKeyOQJALYWKIFSESD-UHFFFAOYSA-N
XLogP4.15
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 16644145
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2514088
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27604230
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)benzamide
CID 11316678
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
N-(3-acetylphenyl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 30795599
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4844842
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 23933844
3-(4-methylpiperazin-1-yl)sulfonyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 7999194
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide
CID 26844623

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide (CID 31527069) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(-c4nc5ccccc5s4)cc3)c2)CC1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
The InChIKey is OQJALYWKIFSESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-28-13-15-29(16-14-28)34(31,32)21-6-4-5-19(17-21)24(30)26-20-11-9-18(10-12-20)25-27-22-7-2-3-8-23(22)33-25/h2-12,17H,13-16H2,1H3,(H,26,30).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide has a molecular weight of 492.63 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 31527069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).