4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide

C25H32F3N7O4S3 — CID 67981003

IUPAC4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nnc3n2CCNCC3)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H32F3N7O4S3/c1-34(2)14-11-18(17-40-19-6-4-3-5-7-19)30-21-9-8-20(16-22(21)41(36,37)25(26,27)28)42(38,39)33-24-32-31-23-10-12-29-13-15-35(23)24/h3-9,16,18,29-30H,10-15,17H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyBCAHMUCPAUBORV-GOSISDBHSA-N
MW647.77 g/mol
LogP3.04
Rot. Bonds12

About 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide

4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 67981003) has the molecular formula C25H32F3N7O4S3 and a molecular weight of 647.77 g/mol. Its IUPAC name is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID67981003
Molecular FormulaC25H32F3N7O4S3
Molecular Weight647.77 g/mol
Exact Mass647.16
IUPAC Name4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nnc3n2CCNCC3)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C25H32F3N7O4S3/c1-34(2)14-11-18(17-40-19-6-4-3-5-7-19)30-21-9-8-20(16-22(21)41(36,37)25(26,27)28)42(38,39)33-24-32-31-23-10-12-29-13-15-35(23)24/h3-9,16,18,29-30H,10-15,17H2,1-2H3,(H,32,33)/t18-/m1/s1
InChIKeyBCAHMUCPAUBORV-GOSISDBHSA-N
XLogP3.04
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide with MolForge

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Related Compounds

tert-butyl 4-[[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 67980667
3-(dihydroxyamino)-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-[2-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]benzenesulfonamide
CID 162588646
N-[7-[1-[[2-(4-chlorophenyl)phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 71527971
N-(2-methyl-3,5,6,7,8,8a-hexahydro-1H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 162560198
4-[[(1R)-3-morpholin-4-yl-1-phenylpropyl]-(sulfanylmethyl)amino]-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 88540108
N-[7-[1-[[2-(4-chlorophenyl)-6-fluorophenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 88540060
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 71528199
N-[4-[[1-phenylsulfanyl-4-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 165175705
N-[4-[[4-(3-hydroxyazetidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690510
4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 155229471
N-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 156690509
4-[[1-(2-chlorophenyl)sulfanyl-4-(dimethylamino)butan-2-yl]amino]-N-[7-[1-(1-phenylethyl)piperidin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-(trifluoromethylsulfonyl)benzenesulfonamide
CID 123160042

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide (CID 67981003) is 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nnc3n2CCNCC3)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is BCAHMUCPAUBORV-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32F3N7O4S3/c1-34(2)14-11-18(17-40-19-6-4-3-5-7-19)30-21-9-8-20(16-22(21)41(36,37)25(26,27)28)42(38,39)33-24-32-31-23-10-12-29-13-15-35(23)24/h3-9,16,18,29-30H,10-15,17H2,1-2H3,(H,32,33)/t18-/m1/s1.
What are the key properties of 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide?
4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 647.77 g/mol, XLogP of 3.04, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-3-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 67981003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).