N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide

C19H29F6N3O4S2 — CID 10875577

IUPACN-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)[C@H](CN(Cc1ccccc1)C[C@H](NS(=O)(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H29F6N3O4S2/c1-13(2)16(26-33(29,30)18(20,21)22)11-28(10-15-8-6-5-7-9-15)12-17(14(3)4)27-34(31,32)19(23,24)25/h5-9,13-14,16-17,26-27H,10-12H2,1-4H3/t16-,17-/m0/s1
InChIKeyMZSGSDKUCWWFJY-IRXDYDNUSA-N
MW541.58 g/mol
LogP3.42
Rot. Bonds12

About N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide

N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10875577) has the molecular formula C19H29F6N3O4S2 and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID10875577
Molecular FormulaC19H29F6N3O4S2
Molecular Weight541.58 g/mol
Exact Mass541.15
IUPAC NameN-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCC(C)[C@H](CN(Cc1ccccc1)C[C@H](NS(=O)(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C19H29F6N3O4S2/c1-13(2)16(26-33(29,30)18(20,21)22)11-28(10-15-8-6-5-7-9-15)12-17(14(3)4)27-34(31,32)19(23,24)25/h5-9,13-14,16-17,26-27H,10-12H2,1-4H3/t16-,17-/m0/s1
InChIKeyMZSGSDKUCWWFJY-IRXDYDNUSA-N
XLogP3.42
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44404538
(S)-N-(2-(trifluoromethyl)benzyl)-N-(pyrrolidin-3-yl)methanesulfonamide
CID 44578316
N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 70696191
(R,R)-N,N'-Bis(trifluoromethanesulfonyl)-1,2-diphenylethylenediamine
CID 2755245
(S,S)-N,N'-Bis(trifluoromethanesulfonyl)-1,2-diphenylethylenediamine
CID 7009144
Benzyl(ethyl)dimethylammonium Bis(trifluoromethanesulfonyl)imide
CID 87176851
N-(2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl)methanesulfonamide
CID 16955705
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(2S)-2-[2-(dimethylamino)ethylamino]-2-phenylethyl]methanesulfonamide
CID 44413187
N-{2-[1-(2-fluorobenzyl)piperidin-3-yl]ethyl}methanesulfonamide
CID 56751783
1-(4-Fluorobenzyl)-2-isopropyl-4-(methylsulfonyl)-1,4-diazepane
CID 56863047
N-[2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)ethyl]methanesulfonamide
CID 72003121
2,6-Diphenyl-1,4-bis(tri-fluoromethylsulfonyl)piperazine
CID 129743284

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide (CID 10875577) is N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide is CC(C)[C@H](CN(Cc1ccccc1)C[C@H](NS(=O)(=O)C(F)(F)F)C(C)C)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MZSGSDKUCWWFJY-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H29F6N3O4S2/c1-13(2)16(26-33(29,30)18(20,21)22)11-28(10-15-8-6-5-7-9-15)12-17(14(3)4)27-34(31,32)19(23,24)25/h5-9,13-14,16-17,26-27H,10-12H2,1-4H3/t16-,17-/m0/s1.
What are the key properties of N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide?
N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 541.58 g/mol, XLogP of 3.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[benzyl-[(2R)-3-methyl-2-(trifluoromethylsulfonylamino)butyl]amino]-3-methylbutan-2-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10875577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).