N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C20H22N4O3S2 — CID 11396307

IUPACN-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C20H22N4O3S2/c1-2-14-9-10-15(20(25)24-11-4-3-5-12-24)17(13-14)23-29(26,27)18-8-6-7-16-19(18)22-28-21-16/h6-10,13,23H,2-5,11-12H2,1H3
InChIKeyMXWQMHKOKZDLSJ-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.68
Rot. Bonds5

About N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11396307) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11396307
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC NameN-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCCc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1
InChIInChI=1S/C20H22N4O3S2/c1-2-14-9-10-15(20(25)24-11-4-3-5-12-24)17(13-14)23-29(26,27)18-8-6-7-16-19(18)22-28-21-16/h6-10,13,23H,2-5,11-12H2,1H3
InChIKeyMXWQMHKOKZDLSJ-UHFFFAOYSA-N
XLogP3.68
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-phenylethyl)-3-piperidinecarboxamide
CID 3244329
N-[4-chloro-2-(piperidin-1-ylcarbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1098327
Benzo[1,2,5]thiadiazole-4-sulfonic acid (3-hydroxy-propyl)-(7-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-amide
CID 3183841
2-(2,1,3-Benzothiadiazole-4-sulfonamido)-N-benzyl-3-phenylpropanamide
CID 6622198
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-bromobenzoyl]-piperidine
CID 9913081
4-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-chlorobenzoyl]-morpholine
CID 11154873
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-(dimethylamino)benzoyl]-piperidine
CID 11212985
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-chlorobenzoyl]-2-methylpiperidine
CID 11259485
N-[4-bromo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11271596
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-chlorobenzoyl]-pyrrolidine
CID 11281656
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-nitrobenzoyl]-piperidine
CID 11316813
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-iodobenzoyl]-piperidine
CID 11353036

Frequently Asked Questions

What is the IUPAC name of N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11396307) is N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is CCc1ccc(C(=O)N2CCCCC2)c(NS(=O)(=O)c2cccc3nsnc23)c1.
What is the InChIKey of N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is MXWQMHKOKZDLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-2-14-9-10-15(20(25)24-11-4-3-5-12-24)17(13-14)23-29(26,27)18-8-6-7-16-19(18)22-28-21-16/h6-10,13,23H,2-5,11-12H2,1H3.
What are the key properties of N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 430.56 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethyl-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11396307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).