N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide

C20H13Cl2IN4O3S2 — CID 91544023

IUPACN-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
SMILESO=C(NCc1c(Cl)cccc1Cl)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12
InChIInChI=1S/C20H13Cl2IN4O3S2/c21-15-2-1-3-16(22)13(15)9-25-19(28)12-5-4-11(23)8-17(12)27-32(29,30)20-14-10-26-31-18(14)6-7-24-20/h1-8,10,27H,9H2,(H,25,28)
InChIKeyQPTLPNHQCJGHGC-UHFFFAOYSA-N
MW619.29 g/mol
LogP5.33
Rot. Bonds6

About N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide

N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 91544023) has the molecular formula C20H13Cl2IN4O3S2 and a molecular weight of 619.29 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
PubChem CID91544023
Molecular FormulaC20H13Cl2IN4O3S2
Molecular Weight619.29 g/mol
Exact Mass617.89
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
SMILESO=C(NCc1c(Cl)cccc1Cl)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12
InChIInChI=1S/C20H13Cl2IN4O3S2/c21-15-2-1-3-16(22)13(15)9-25-19(28)12-5-4-11(23)8-17(12)27-32(29,30)20-14-10-26-31-18(14)6-7-24-20/h1-8,10,27H,9H2,(H,25,28)
InChIKeyQPTLPNHQCJGHGC-UHFFFAOYSA-N
XLogP5.33
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.29
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid
CID 91330754
3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid
CID 75283296
3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 75283320
3-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)naphthalene-2-carboxylic acid
CID 91001172
N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 91059829
4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 90932713
N-[4,5-dibromo-2-(piperidine-1-carbonyl)phenyl]-[1,2]thiazolo[4,5-c]pyridine-4-sulfonamide
CID 91023694
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[(2,4-dichlorophenyl)methyl]-4-iodobenzamide
CID 58906279
ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate
CID 91181296
N-[2-(2,4-dichlorophenyl)ethyl]-4-iodo-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 69435405
2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-[2-(3,4-dichlorophenyl)propyl]-4-iodobenzamide
CID 11707278
2-[(2-chloro-4-iodobenzoyl)amino]ethanesulfonic acid
CID 159492344

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide (CID 91544023) is N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide is O=C(NCc1c(Cl)cccc1Cl)c1ccc(I)cc1NS(=O)(=O)c1nccc2sncc12.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
The InChIKey is QPTLPNHQCJGHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2IN4O3S2/c21-15-2-1-3-16(22)13(15)9-25-19(28)12-5-4-11(23)8-17(12)27-32(29,30)20-14-10-26-31-18(14)6-7-24-20/h1-8,10,27H,9H2,(H,25,28).
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 619.29 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 91544023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).