2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

C34H40F3N3O3S — CID 24717799

IUPAC2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H40F3N3O3S/c1-24(2)21-40(44(42,43)29-16-14-27(15-17-29)33(3,4)5)23-32(41)39(22-25-10-12-28(13-11-25)34(35,36)37)19-18-26-20-38-31-9-7-6-8-30(26)31/h6-17,20,24,38H,18-19,21-23H2,1-5H3
InChIKeyNBYIDHLOPWBYLE-UHFFFAOYSA-N
MW627.77 g/mol
LogP7.40
Rot. Bonds11

About 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide

2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 24717799) has the molecular formula C34H40F3N3O3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID24717799
Molecular FormulaC34H40F3N3O3S
Molecular Weight627.77 g/mol
Exact Mass627.27
IUPAC Name2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H40F3N3O3S/c1-24(2)21-40(44(42,43)29-16-14-27(15-17-29)33(3,4)5)23-32(41)39(22-25-10-12-28(13-11-25)34(35,36)37)19-18-26-20-38-31-9-7-6-8-30(26)31/h6-17,20,24,38H,18-19,21-23H2,1-5H3
InChIKeyNBYIDHLOPWBYLE-UHFFFAOYSA-N
XLogP7.40
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-2-[3-methoxypropyl-(4-methylphenyl)sulfonylamino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3620276
4-bromo-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4578352
N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42772587
N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116381
N-[2-(1H-indol-3-yl)ethyl]-2-[2-methoxyethyl(naphthalen-1-ylsulfonyl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 3568034
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propan-2-yl-4-(trifluoromethyl)benzamide
CID 4123268
2-[(4-chloro-3-nitrophenyl)sulfonyl-propylamino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 5081955
2-[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 4252895
N-butyl-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-2-methylpropanamide
CID 4142729
3-chloro-N-[2-[2-(1H-indol-3-yl)ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4191978
N-benzyl-2-[butyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 4084538
2-[benzenesulfonyl(propyl)amino]-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 3278699

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide (CID 24717799) is 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is CC(C)CN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is NBYIDHLOPWBYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N3O3S/c1-24(2)21-40(44(42,43)29-16-14-27(15-17-29)33(3,4)5)23-32(41)39(22-25-10-12-28(13-11-25)34(35,36)37)19-18-26-20-38-31-9-7-6-8-30(26)31/h6-17,20,24,38H,18-19,21-23H2,1-5H3.
What are the key properties of 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 627.77 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonyl-(2-methylpropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 24717799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).