N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

C24H21ClN5O4S2+ — CID 58906235

IUPACN-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C1C=CC=[N+]2C1C[C@@H]1C[C@H]2CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C24H20ClN5O4S2/c25-15-6-7-17(19(11-15)28-36(33,34)22-5-1-3-18-23(22)27-35-26-18)24(32)29-12-14-9-16(13-29)30-8-2-4-21(31)20(30)10-14/h1-8,11,14,16,20H,9-10,12-13H2/p+1/t14-,16-,20?/m0/s1
InChIKeySHUSIBTXJPNLPZ-UIYGFSLZSA-O
MW543.05 g/mol
LogP2.97
Rot. Bonds4

About N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 58906235) has the molecular formula C24H21ClN5O4S2+ and a molecular weight of 543.05 g/mol. Its IUPAC name is N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID58906235
Molecular FormulaC24H21ClN5O4S2+
Molecular Weight543.05 g/mol
Exact Mass542.07
IUPAC NameN-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=C1C=CC=[N+]2C1C[C@@H]1C[C@H]2CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)C1
InChIInChI=1S/C24H20ClN5O4S2/c25-15-6-7-17(19(11-15)28-36(33,34)22-5-1-3-18-23(22)27-35-26-18)24(32)29-12-14-9-16(13-29)30-8-2-4-21(31)20(30)10-14/h1-8,11,14,16,20H,9-10,12-13H2/p+1/t14-,16-,20?/m0/s1
InChIKeySHUSIBTXJPNLPZ-UIYGFSLZSA-O
XLogP2.97
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.05
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-iodo-2-(piperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11353036
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(4-chlorophenyl)methyl]benzamide
CID 25014170
N-(2-amino-5-chlorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 43343945
N-[5-methyl-2-(morpholine-4-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 58906255
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
CID 11167847
N-[2-(piperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 11454197
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2,2-bis(4-chlorophenyl)ethyl]-4-chlorobenzamide
CID 11534594
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chloro-N-[(2-methylphenyl)methyl]benzamide
CID 58906281
2-amino-2-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-chlorobenzoyl]-3-(3,4-dichlorophenyl)-3-hydroxypropanoic acid
CID 142688441
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-iodobenzamide
CID 141141164
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
CID 58906279
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide (CID 58906235) is N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is O=C1C=CC=[N+]2C1C[C@@H]1C[C@H]2CN(C(=O)c2ccc(Cl)cc2NS(=O)(=O)c2cccc3nsnc23)C1.
What is the InChIKey of N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is SHUSIBTXJPNLPZ-UIYGFSLZSA-O. The full InChI is InChI=1S/C24H20ClN5O4S2/c25-15-6-7-17(19(11-15)28-36(33,34)22-5-1-3-18-23(22)27-35-26-18)24(32)29-12-14-9-16(13-29)30-8-2-4-21(31)20(30)10-14/h1-8,11,14,16,20H,9-10,12-13H2/p+1/t14-,16-,20?/m0/s1.
What are the key properties of N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide?
N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 543.05 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[(1S,9S)-6-oxo-11-aza-2-azoniatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]phenyl]-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 58906235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).