3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide

C30H29ClN2O4S — CID 158222572

IUPAC3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cccc(C)c2)cc1S(=O)(=O)Cc1cccc(CCCNC(=O)c2ncccc2Cl)c1
InChIInChI=1S/C30H29ClN2O4S/c1-21-7-3-11-24(17-21)25-13-14-27(37-2)28(19-25)38(35,36)20-23-9-4-8-22(18-23)10-5-16-33-30(34)29-26(31)12-6-15-32-29/h3-4,6-9,11-15,17-19H,5,10,16,20H2,1-2H3,(H,33,34)
InChIKeyGDKNPBZOZYTKGV-UHFFFAOYSA-N
MW549.09 g/mol
LogP6.06
Rot. Bonds10

About 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide

3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide (PubChem CID 158222572) has the molecular formula C30H29ClN2O4S and a molecular weight of 549.09 g/mol. Its IUPAC name is 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide
PubChem CID158222572
Molecular FormulaC30H29ClN2O4S
Molecular Weight549.09 g/mol
Exact Mass548.15
IUPAC Name3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide
SMILESCOc1ccc(-c2cccc(C)c2)cc1S(=O)(=O)Cc1cccc(CCCNC(=O)c2ncccc2Cl)c1
InChIInChI=1S/C30H29ClN2O4S/c1-21-7-3-11-24(17-21)25-13-14-27(37-2)28(19-25)38(35,36)20-23-9-4-8-22(18-23)10-5-16-33-30(34)29-26(31)12-6-15-32-29/h3-4,6-9,11-15,17-19H,5,10,16,20H2,1-2H3,(H,33,34)
InChIKeyGDKNPBZOZYTKGV-UHFFFAOYSA-N
XLogP6.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.09
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[3-[3-[[2-methoxy-5-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]sulfonylmethyl]phenyl]propyl]benzamide
CID 158738608
3-[3-[[5-(3-fluoro-2-pyridinyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propan-1-amine
CID 158883978
3-chloro-4-methoxy-N-[3-(3-methylphenyl)propyl]benzamide
CID 84533270
5-(dimethylamino)-N-[3-[3-[[5-(2-fluorophenyl)-2-methoxyphenyl]sulfonylmethyl]phenyl]propyl]-2-methylbenzamide
CID 158499051
3-[3-[(3-ethylphenyl)methylsulfonyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 158055999
(3-chloro-2-pyridinyl)-(2-methoxy-5-methylphenyl)methanone
CID 103443137
1-(2-methoxyphenyl)-3-[3-(3-methylphenyl)propyl]urea
CID 84518898
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 92680331
N-[3-(3-methylphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100516624
N-[3-(3-methylphenyl)propyl]pyrazine-2-carboxamide
CID 110661159
N-[2-(3-chlorophenyl)ethyl]-2-[(2-methoxy-5-methylphenyl)sulfonylamino]acetamide
CID 112995875
2-(3-chloro-4-methoxyanilino)-N-(3-phenylpropyl)pyrimidine-5-carboxamide
CID 109262632

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide (CID 158222572) is 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide is COc1ccc(-c2cccc(C)c2)cc1S(=O)(=O)Cc1cccc(CCCNC(=O)c2ncccc2Cl)c1.
What is the InChIKey of 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide?
The InChIKey is GDKNPBZOZYTKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN2O4S/c1-21-7-3-11-24(17-21)25-13-14-27(37-2)28(19-25)38(35,36)20-23-9-4-8-22(18-23)10-5-16-33-30(34)29-26(31)12-6-15-32-29/h3-4,6-9,11-15,17-19H,5,10,16,20H2,1-2H3,(H,33,34).
What are the key properties of 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide?
3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide has a molecular weight of 549.09 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[3-[[2-methoxy-5-(3-methylphenyl)phenyl]sulfonylmethyl]phenyl]propyl]pyridine-2-carboxamide is sourced from PubChem (CID 158222572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).