N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide

C20H24N4O2S2 — CID 66800942

IUPACN-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C20H24N4O2S2/c1-16-5-4-6-17(15-16)28(25,26)21-9-10-23-11-13-24(14-12-23)20-18-7-2-3-8-19(18)27-22-20/h2-8,15,21H,9-14H2,1H3
InChIKeyIHUSAUOGQDOBGQ-UHFFFAOYSA-N
MW416.57 g/mol
LogP2.71
Rot. Bonds6

About N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide

N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide (PubChem CID 66800942) has the molecular formula C20H24N4O2S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
PubChem CID66800942
Molecular FormulaC20H24N4O2S2
Molecular Weight416.57 g/mol
Exact Mass416.13
IUPAC NameN-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIInChI=1S/C20H24N4O2S2/c1-16-5-4-6-17(15-16)28(25,26)21-9-10-23-11-13-24(14-12-23)20-18-7-2-3-8-19(18)27-22-20/h2-8,15,21H,9-14H2,1H3
InChIKeyIHUSAUOGQDOBGQ-UHFFFAOYSA-N
XLogP2.71
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-Piperazinyl)-1,2-benzisothiazole
CID 2772144
3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride
CID 11521711
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
CID 56944564
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944565
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]naphthalene-2-sulfonamide
CID 66801229
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 72699528
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 72699690
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 72699692
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 72700473
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]thiophene-2-sulfonamide
CID 86342294
trans-4-(2-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)ethyl)cyclohexylamine
CID 90213677
3-[4-[2-[4-(1,2-Benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]-1,1-di(propan-2-yl)urea
CID 134133464

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide (CID 66800942) is N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCN2CCN(c3nsc4ccccc34)CC2)c1.
What is the InChIKey of N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide?
The InChIKey is IHUSAUOGQDOBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S2/c1-16-5-4-6-17(15-16)28(25,26)21-9-10-23-11-13-24(14-12-23)20-18-7-2-3-8-19(18)27-22-20/h2-8,15,21H,9-14H2,1H3.
What are the key properties of N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide?
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide has a molecular weight of 416.57 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 66800942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).