4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

C27H27N3O4S2 — CID 121106137

IUPAC4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC(COc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C27H27N3O4S2/c1-29(22-7-3-2-4-8-22)36(32,33)23-13-11-21(12-14-23)26(31)30-17-15-20(16-18-30)19-34-27-28-24-9-5-6-10-25(24)35-27/h2-14,20H,15-19H2,1H3
InChIKeyNCTOJDLOHHZLQK-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.05
Rot. Bonds7

About 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 121106137) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID121106137
Molecular FormulaC27H27N3O4S2
Molecular Weight521.66 g/mol
Exact Mass521.14
IUPAC Name4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC(COc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C27H27N3O4S2/c1-29(22-7-3-2-4-8-22)36(32,33)23-13-11-21(12-14-23)26(31)30-17-15-20(16-18-30)19-34-27-28-24-9-5-6-10-25(24)35-27/h2-14,20H,15-19H2,1H3
InChIKeyNCTOJDLOHHZLQK-UHFFFAOYSA-N
XLogP5.05
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-aminopiperidine-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide;hydrochloride
CID 119375145
[4-(1,3-benzothiazol-2-yloxymethyl)piperidin-1-yl]-(2-iodophenyl)methanone
CID 121106001
N-methyl-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 1107832
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
tert-butyl 3-(1,3-benzothiazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630335
4-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 41115150
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
N-methyl-N-phenyl-4-[3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]oxy]azetidine-1-carbonyl]benzenesulfonamide
CID 121125146
4-(4-benzylpiperidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 9414267
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-cyclopentyl-N-methylbenzenesulfonamide
CID 43947336
ethyl 1-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperidine-4-carboxylate
CID 23761964

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (CID 121106137) is 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCC(COc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is NCTOJDLOHHZLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-29(22-7-3-2-4-8-22)36(32,33)23-13-11-21(12-14-23)26(31)30-17-15-20(16-18-30)19-34-27-28-24-9-5-6-10-25(24)35-27/h2-14,20H,15-19H2,1H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 521.66 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yloxymethyl)piperidine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 121106137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).