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

C18H17N5O5S2 — CID 11316813

IUPACN-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C18H17N5O5S2/c24-18(22-9-2-1-3-10-22)13-8-7-12(23(25)26)11-15(13)21-30(27,28)16-6-4-5-14-17(16)20-29-19-14/h4-8,11,21H,1-3,9-10H2
InChIKeyQQNMLURCXJYAMV-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.03
Rot. Bonds5

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

N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 11316813) has the molecular formula C18H17N5O5S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID11316813
Molecular FormulaC18H17N5O5S2
Molecular Weight447.50 g/mol
Exact Mass447.07
IUPAC NameN-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1
InChIInChI=1S/C18H17N5O5S2/c24-18(22-9-2-1-3-10-22)13-8-7-12(23(25)26)11-15(13)21-30(27,28)16-6-4-5-14-17(16)20-29-19-14/h4-8,11,21H,1-3,9-10H2
InChIKeyQQNMLURCXJYAMV-UHFFFAOYSA-N
XLogP3.03
TPSA135.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(piperidin-1-ylcarbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1098327
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-bromobenzoyl]-piperidine
CID 9913081
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-(dimethylamino)benzoyl]-piperidine
CID 11212985
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-iodobenzoyl]-piperidine
CID 11353036
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
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-ethylbenzoyl]-piperidine
CID 11396307
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-chlorobenzoyl]-piperidine
CID 11453391
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-trifluoromethylbenzoyl]-piperidine
CID 11454197
1-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-(2-propyl)-piperidine
CID 16090688
4-[2-[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino]-4-iodobenzoyl]-morpholine
CID 16090694

Frequently Asked Questions

What is the IUPAC name of N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 11316813) is N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C(c1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cccc2nsnc12)N1CCCCC1.
What is the InChIKey of N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is QQNMLURCXJYAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S2/c24-18(22-9-2-1-3-10-22)13-8-7-12(23(25)26)11-15(13)21-30(27,28)16-6-4-5-14-17(16)20-29-19-14/h4-8,11,21H,1-3,9-10H2.
What are the key properties of N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 447.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-nitro-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 11316813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).