N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

C30H32F3N3O3S — CID 4084538

IUPACN-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H32F3N3O3S/c1-2-3-17-36(40(38,39)26-13-9-12-25(19-26)30(31,32)33)22-29(37)35(21-23-10-5-4-6-11-23)18-16-24-20-34-28-15-8-7-14-27(24)28/h4-15,19-20,34H,2-3,16-18,21-22H2,1H3
InChIKeyIMGYUTKHBVUYJR-UHFFFAOYSA-N
MW571.67 g/mol
LogP6.25
Rot. Bonds12

About N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide

N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (PubChem CID 4084538) has the molecular formula C30H32F3N3O3S and a molecular weight of 571.67 g/mol. Its IUPAC name is N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
PubChem CID4084538
Molecular FormulaC30H32F3N3O3S
Molecular Weight571.67 g/mol
Exact Mass571.21
IUPAC NameN-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
SMILESCCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H32F3N3O3S/c1-2-3-17-36(40(38,39)26-13-9-12-25(19-26)30(31,32)33)22-29(37)35(21-23-10-5-4-6-11-23)18-16-24-20-34-28-15-8-7-14-27(24)28/h4-15,19-20,34H,2-3,16-18,21-22H2,1H3
InChIKeyIMGYUTKHBVUYJR-UHFFFAOYSA-N
XLogP6.25
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3278699
2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 5081955
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 4621693
N-butyl-N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 4275742
N-benzyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 42777128
N-benzyl-N-[2-(1H-indol-3-yl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-propylamino]acetamide
CID 3547017
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5122048
N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3620276
2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 24717799
N-butyl-2-(4-fluorophenyl)-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]acetamide
CID 5062934
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729
N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3568034

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The IUPAC name of N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide (CID 4084538) is N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The canonical SMILES for N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
The InChIKey is IMGYUTKHBVUYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O3S/c1-2-3-17-36(40(38,39)26-13-9-12-25(19-26)30(31,32)33)22-29(37)35(21-23-10-5-4-6-11-23)18-16-24-20-34-28-15-8-7-14-27(24)28/h4-15,19-20,34H,2-3,16-18,21-22H2,1H3.
What are the key properties of N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide?
N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide has a molecular weight of 571.67 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide is sourced from PubChem (CID 4084538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).