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

C18H17IN4O3S2 — CID 11353036

IUPACN-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C18H17IN4O3S2/c19-12-7-8-13(18(24)23-9-2-1-3-10-23)15(11-12)22-28(25,26)16-6-4-5-14-17(16)21-27-20-14/h4-8,11,22H,1-3,9-10H2
InChIKeyZPRPDTCRKGMKCU-UHFFFAOYSA-N
MW528.40 g/mol
LogP3.72
Rot. Bonds4

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

N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11353036) has the molecular formula C18H17IN4O3S2 and a molecular weight of 528.40 g/mol. Its IUPAC name is N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11353036
Molecular FormulaC18H17IN4O3S2
Molecular Weight528.40 g/mol
Exact Mass527.98
IUPAC NameN-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C18H17IN4O3S2/c19-12-7-8-13(18(24)23-9-2-1-3-10-23)15(11-12)22-28(25,26)16-6-4-5-14-17(16)21-27-20-14/h4-8,11,22H,1-3,9-10H2
InChIKeyZPRPDTCRKGMKCU-UHFFFAOYSA-N
XLogP3.72
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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
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
N-[5-fluoro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11362153
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]naphthoyl]-piperidine
CID 11362975

Frequently Asked Questions

What is the IUPAC name of N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11353036) is N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(c1ccc(I)cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1.
What is the InChIKey of N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is ZPRPDTCRKGMKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN4O3S2/c19-12-7-8-13(18(24)23-9-2-1-3-10-23)15(11-12)22-28(25,26)16-6-4-5-14-17(16)21-27-20-14/h4-8,11,22H,1-3,9-10H2.
What are the key properties of N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 528.40 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11353036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).