1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide

C41H39ClF3N3OS — CID 143666820

IUPAC1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide
SMILESCc1ccc(CCCc2c(CCNS(=O)Cc3c(N)cccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C41H39ClF3N3OS/c1-28-18-20-29(21-19-28)10-8-15-33-34-26-32(42)22-23-38(34)48(40(30-11-4-2-5-12-30)31-13-6-3-7-14-31)39(33)24-25-47-50(49)27-35-36(41(43,44)45)16-9-17-37(35)46/h2-7,9,11-14,16-23,26,40,47H,8,10,15,24-25,27,46H2,1H3
InChIKeyOHEUHNYFKOFKQN-UHFFFAOYSA-N
MW714.30 g/mol
LogP10.01
Rot. Bonds13

About 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide

1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide (PubChem CID 143666820) has the molecular formula C41H39ClF3N3OS and a molecular weight of 714.30 g/mol. Its IUPAC name is 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide.

Molecular Properties

Compound Name1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide
PubChem CID143666820
Molecular FormulaC41H39ClF3N3OS
Molecular Weight714.30 g/mol
Exact Mass713.25
IUPAC Name1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide
SMILESCc1ccc(CCCc2c(CCNS(=O)Cc3c(N)cccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C41H39ClF3N3OS/c1-28-18-20-29(21-19-28)10-8-15-33-34-26-32(42)22-23-38(34)48(40(30-11-4-2-5-12-30)31-13-6-3-7-14-31)39(33)24-25-47-50(49)27-35-36(41(43,44)45)16-9-17-37(35)46/h2-7,9,11-14,16-23,26,40,47H,8,10,15,24-25,27,46H2,1H3
InChIKeyOHEUHNYFKOFKQN-UHFFFAOYSA-N
XLogP10.01
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.30
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(ethenylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
CID 25223101
N-[2-[2-(2-aminoethyl)-1-benzhydryl-5-chloroindol-3-yl]ethyl]aniline
CID 141071964
methyl 4-[3-[1-benzhydryl-5-chloro-2-[2-(2-morpholin-4-ylethylsulfonylamino)ethyl]indol-3-yl]propyl]benzoate
CID 25223595
4-[2-[1-benzhydryl-5-chloro-2-[2-[(4-fluorophenyl)methylsulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10197158
methyl 4-[2-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfinyl]ethyl]benzoate
CID 11527031
[1-benzhydryl-3-(2-bromoethyl)-5-chloroindol-2-yl]methoxy-tert-butyl-dimethylsilane
CID 70160579
methyl 3-[4-[2-[1-benzhydryl-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-5-chloroindol-3-yl]ethylsulfonyl]phenyl]propanoate
CID 68983922
4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid
CID 18373312
methyl 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethoxy]phenyl]propanoate
CID 11692341
4-[2-[1-benzhydryl-5-chloro-2-[2-[[(E)-2-phenylethenyl]sulfonylamino]ethyl]indol-3-yl]ethoxy]benzoic acid
CID 10153539
3-[2-[1-benzhydryl-5-chloro-2-[2-[(3,4-dichlorophenyl)methylsulfonylamino]ethyl]indol-3-yl]propyl]benzoic acid
CID 175780933
2-[2-[1-benzhydryl-5-chloro-2-[2-(N-methylsulfonylanilino)ethyl]indol-3-yl]ethoxy]benzoic acid
CID 68684782

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide?
The IUPAC name of 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide (CID 143666820) is 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide.
What is the SMILES notation for 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide?
The canonical SMILES for 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide is Cc1ccc(CCCc2c(CCNS(=O)Cc3c(N)cccc3C(F)(F)F)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide?
The InChIKey is OHEUHNYFKOFKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClF3N3OS/c1-28-18-20-29(21-19-28)10-8-15-33-34-26-32(42)22-23-38(34)48(40(30-11-4-2-5-12-30)31-13-6-3-7-14-31)39(33)24-25-47-50(49)27-35-36(41(43,44)45)16-9-17-37(35)46/h2-7,9,11-14,16-23,26,40,47H,8,10,15,24-25,27,46H2,1H3.
What are the key properties of 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide?
1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide has a molecular weight of 714.30 g/mol, XLogP of 10.01, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-(trifluoromethyl)phenyl]-N-[2-[1-benzhydryl-5-chloro-3-[3-(4-methylphenyl)propyl]indol-2-yl]ethyl]methanesulfinamide is sourced from PubChem (CID 143666820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).