N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide

C21H22Cl2F3N3O2S — CID 78107366

IUPACN-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1CC2CN(Cc3cc(Cl)cc(Cl)c3)CCN2C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22Cl2F3N3O2S/c22-16-6-14(7-17(23)9-16)11-28-4-5-29-12-18(10-19(29)13-28)27-32(30,31)20-3-1-2-15(8-20)21(24,25)26/h1-3,6-9,18-19,27H,4-5,10-13H2
InChIKeyOBAPLGCNZWRTMN-UHFFFAOYSA-N
MW508.39 g/mol
LogP4.25
Rot. Bonds5

About N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide

N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 78107366) has the molecular formula C21H22Cl2F3N3O2S and a molecular weight of 508.39 g/mol. Its IUPAC name is N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID78107366
Molecular FormulaC21H22Cl2F3N3O2S
Molecular Weight508.39 g/mol
Exact Mass507.08
IUPAC NameN-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NC1CC2CN(Cc3cc(Cl)cc(Cl)c3)CCN2C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22Cl2F3N3O2S/c22-16-6-14(7-17(23)9-16)11-28-4-5-29-12-18(10-19(29)13-28)27-32(30,31)20-3-1-2-15(8-20)21(24,25)26/h1-3,6-9,18-19,27H,4-5,10-13H2
InChIKeyOBAPLGCNZWRTMN-UHFFFAOYSA-N
XLogP4.25
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[(4aS,7S)-2-[(3,5-dichlorophenyl)methyl]-3,4,4a,5,6,7-hexahydro-1H-pyrrolo[1,2-c]pyrimidin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 89466311
3-(trifluoromethyl)-N-[2-[4-(trifluoromethyl)benzoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]benzenesulfonamide
CID 78107329
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 154821589
N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
3,5-bis(trifluoromethyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]benzenesulfonamide
CID 42625712
N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123995478
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515
N-[(7S,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-4-fluorobenzamide
CID 71544209
N-[(3-bromo-5-chlorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145433892
3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 118521616
N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 144961584
(3S,5R)-5-[[3-(trifluoromethyl)phenyl]sulfonylamino]piperidine-3-carboxylic acid
CID 69065013

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide (CID 78107366) is N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NC1CC2CN(Cc3cc(Cl)cc(Cl)c3)CCN2C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OBAPLGCNZWRTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O2S/c22-16-6-14(7-17(23)9-16)11-28-4-5-29-12-18(10-19(29)13-28)27-32(30,31)20-3-1-2-15(8-20)21(24,25)26/h1-3,6-9,18-19,27H,4-5,10-13H2.
What are the key properties of N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide?
N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 508.39 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dichlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 78107366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).