N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide

C27H27ClN2O5S — CID 141472160

IUPACN-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide
SMILESCc1cc(OCCCn2ccc3ccc(OCC(=O)NS(=O)(=O)c4ccccc4)cc32)cc(C)c1Cl
InChIInChI=1S/C27H27ClN2O5S/c1-19-15-23(16-20(2)27(19)28)34-14-6-12-30-13-11-21-9-10-22(17-25(21)30)35-18-26(31)29-36(32,33)24-7-4-3-5-8-24/h3-5,7-11,13,15-17H,6,12,14,18H2,1-2H3,(H,29,31)
InChIKeyIBGNIUSQGUDYDL-UHFFFAOYSA-N
MW527.04 g/mol
LogP5.26
Rot. Bonds10

About N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide

N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide (PubChem CID 141472160) has the molecular formula C27H27ClN2O5S and a molecular weight of 527.04 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide
PubChem CID141472160
Molecular FormulaC27H27ClN2O5S
Molecular Weight527.04 g/mol
Exact Mass526.13
IUPAC NameN-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide
SMILESCc1cc(OCCCn2ccc3ccc(OCC(=O)NS(=O)(=O)c4ccccc4)cc32)cc(C)c1Cl
InChIInChI=1S/C27H27ClN2O5S/c1-19-15-23(16-20(2)27(19)28)34-14-6-12-30-13-11-21-9-10-22(17-25(21)30)35-18-26(31)29-36(32,33)24-7-4-3-5-8-24/h3-5,7-11,13,15-17H,6,12,14,18H2,1-2H3,(H,29,31)
InChIKeyIBGNIUSQGUDYDL-UHFFFAOYSA-N
XLogP5.26
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.04
LogP ≤ 55.26
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

2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetonitrile
CID 141472141
N-(benzenesulfonyl)-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indole-2-carboxamide
CID 175655652
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(2-phenoxyethoxy)phenyl]acetamide
CID 4958111
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-(4-cyanophenyl)sulfonylindole-2-carboxamide
CID 175657554
2-(4-chloro-3-methylphenoxy)-N-pyridin-3-ylsulfonylacetamide
CID 95301732
N-(3-bromo-5-methylphenyl)sulfonyl-2-naphthalen-2-yloxyacetamide
CID 155554098
methyl 1-[2-(4-chloro-3-methylphenoxy)ethyl]indole-6-carboxylate
CID 4985597
2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
N-(benzenesulfonyl)-2-indol-1-ylacetamide
CID 87044187
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]acetamide
CID 3539926
N-(3-chlorophenyl)sulfonyl-3-indol-1-ylpropanamide
CID 86997837
4-benzylsulfonyl-1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methylpyrrole-2-carboxylic acid
CID 175742579

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide?
The IUPAC name of N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide (CID 141472160) is N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide is Cc1cc(OCCCn2ccc3ccc(OCC(=O)NS(=O)(=O)c4ccccc4)cc32)cc(C)c1Cl.
What is the InChIKey of N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide?
The InChIKey is IBGNIUSQGUDYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O5S/c1-19-15-23(16-20(2)27(19)28)34-14-6-12-30-13-11-21-9-10-22(17-25(21)30)35-18-26(31)29-36(32,33)24-7-4-3-5-8-24/h3-5,7-11,13,15-17H,6,12,14,18H2,1-2H3,(H,29,31).
What are the key properties of N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide?
N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide has a molecular weight of 527.04 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]indol-6-yl]oxyacetamide is sourced from PubChem (CID 141472160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).