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

C26H25ClN2O4S — CID 175655652

IUPACN-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide
SMILESCc1cc(OCCCn2c(C(=O)NS(=O)(=O)c3ccccc3)cc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C26H25ClN2O4S/c1-18-15-21(16-19(2)25(18)27)33-14-8-13-29-23-12-7-6-9-20(23)17-24(29)26(30)28-34(31,32)22-10-4-3-5-11-22/h3-7,9-12,15-17H,8,13-14H2,1-2H3,(H,28,30)
InChIKeyVLVSPJMCLFSZMN-UHFFFAOYSA-N
MW497.02 g/mol
LogP5.50
Rot. Bonds8

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

N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide (PubChem CID 175655652) has the molecular formula C26H25ClN2O4S and a molecular weight of 497.02 g/mol. Its IUPAC name is N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide
PubChem CID175655652
Molecular FormulaC26H25ClN2O4S
Molecular Weight497.02 g/mol
Exact Mass496.12
IUPAC NameN-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide
SMILESCc1cc(OCCCn2c(C(=O)NS(=O)(=O)c3ccccc3)cc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C26H25ClN2O4S/c1-18-15-21(16-19(2)25(18)27)33-14-8-13-29-23-12-7-6-9-20(23)17-24(29)26(30)28-34(31,32)22-10-4-3-5-11-22/h3-7,9-12,15-17H,8,13-14H2,1-2H3,(H,28,30)
InChIKeyVLVSPJMCLFSZMN-UHFFFAOYSA-N
XLogP5.50
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 55.50
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

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide
CID 175657554
N-(benzenesulfonyl)-1-[(3,5-dimethylphenyl)methyl]indole-2-carboxamide
CID 174891130
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]pyrrolo[3,2-b]pyridine-2-carboxylic acid
CID 175655947
N-(4-aminophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121251964
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2,3-dimethyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylindole-4-carboxamide
CID 132769782
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16978995
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-(2H-tetrazol-5-yl)indole
CID 141472113
N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972593
N-(3-methoxyphenyl)sulfonyl-1-methylindole-2-carboxamide
CID 86868998
N-(4-benzamidophenyl)sulfonyl-6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(2-morpholin-4-ylethyl)indole-2-carboxamide
CID 155137407
N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide
CID 16979319

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide (CID 175655652) is N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide is Cc1cc(OCCCn2c(C(=O)NS(=O)(=O)c3ccccc3)cc3ccccc32)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide?
The InChIKey is VLVSPJMCLFSZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O4S/c1-18-15-21(16-19(2)25(18)27)33-14-8-13-29-23-12-7-6-9-20(23)17-24(29)26(30)28-34(31,32)22-10-4-3-5-11-22/h3-7,9-12,15-17H,8,13-14H2,1-2H3,(H,28,30).
What are the key properties of N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide?
N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide is sourced from PubChem (CID 175655652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).