1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide

C27H24ClN3O4S — CID 175657554

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide
SMILESCc1cc(OCCCn2c(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)cc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C27H24ClN3O4S/c1-18-14-22(15-19(2)26(18)28)35-13-5-12-31-24-7-4-3-6-21(24)16-25(31)27(32)30-36(33,34)23-10-8-20(17-29)9-11-23/h3-4,6-11,14-16H,5,12-13H2,1-2H3,(H,30,32)
InChIKeyWWEZFRHYBCGSMM-UHFFFAOYSA-N
MW522.03 g/mol
LogP5.37
Rot. Bonds8

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide (PubChem CID 175657554) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide
PubChem CID175657554
Molecular FormulaC27H24ClN3O4S
Molecular Weight522.03 g/mol
Exact Mass521.12
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide
SMILESCc1cc(OCCCn2c(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)cc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C27H24ClN3O4S/c1-18-14-22(15-19(2)26(18)28)35-13-5-12-31-24-7-4-3-6-21(24)16-25(31)27(32)30-36(33,34)23-10-8-20(17-29)9-11-23/h3-4,6-11,14-16H,5,12-13H2,1-2H3,(H,30,32)
InChIKeyWWEZFRHYBCGSMM-UHFFFAOYSA-N
XLogP5.37
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.03
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide
CID 175655652
N-(4-aminophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121251964
N-(benzenesulfonyl)-1-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 174891130
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide
CID 141472160
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide
CID 132769782
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 175655947
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole
CID 141472113
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide
CID 16979319
2-chloro-N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976118
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16978995
N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972593

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide (CID 175657554) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide is Cc1cc(OCCCn2c(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)cc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide?
The InChIKey is WWEZFRHYBCGSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-18-14-22(15-19(2)26(18)28)35-13-5-12-31-24-7-4-3-6-21(24)16-25(31)27(32)30-36(33,34)23-10-8-20(17-29)9-11-23/h3-4,6-11,14-16H,5,12-13H2,1-2H3,(H,30,32).
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide has a molecular weight of 522.03 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide is sourced from PubChem (CID 175657554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).