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

C21H22Cl2F3N3O2S — CID 89466311

IUPACN-[(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
SMILESO=S(=O)(N[C@H]1CC[C@H]2CCN(Cc3cc(Cl)cc(Cl)c3)CN21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22Cl2F3N3O2S/c22-16-8-14(9-17(23)11-16)12-28-7-6-18-4-5-20(29(18)13-28)27-32(30,31)19-3-1-2-15(10-19)21(24,25)26/h1-3,8-11,18,20,27H,4-7,12-13H2/t18-,20+/m0/s1
InChIKeyJCEMVSXJOLAIEG-AZUAARDMSA-N
MW508.39 g/mol
LogP4.94
Rot. Bonds5

About 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

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 (PubChem CID 89466311) has the molecular formula C21H22Cl2F3N3O2S and a molecular weight of 508.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID89466311
Molecular FormulaC21H22Cl2F3N3O2S
Molecular Weight508.39 g/mol
Exact Mass507.08
IUPAC NameN-[(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
SMILESO=S(=O)(N[C@H]1CC[C@H]2CCN(Cc3cc(Cl)cc(Cl)c3)CN21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22Cl2F3N3O2S/c22-16-8-14(9-17(23)11-16)12-28-7-6-18-4-5-20(29(18)13-28)27-32(30,31)19-3-1-2-15(10-19)21(24,25)26/h1-3,8-11,18,20,27H,4-7,12-13H2/t18-,20+/m0/s1
InChIKeyJCEMVSXJOLAIEG-AZUAARDMSA-N
XLogP4.94
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 ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
N-[(3-bromo-5-chlorophenyl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 145433892
N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 144961584
N-[(3S)-1-(4-fluorophenyl)-2-oxopyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 95101484
N-(1-benzylpiperidin-4-yl)-3-chlorobenzenesulfonamide;hydrochloride
CID 18197766
4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 24731022
N-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123995478
(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]pyrrolidine
CID 158782417
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515
N-(2-hydroxycyclohexyl)-3-(trifluoromethyl)benzenesulfonamide
CID 62361292
3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 118521616

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=S(=O)(N[C@H]1CC[C@H]2CCN(Cc3cc(Cl)cc(Cl)c3)CN21)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is JCEMVSXJOLAIEG-AZUAARDMSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O2S/c22-16-8-14(9-17(23)11-16)12-28-7-6-18-4-5-20(29(18)13-28)27-32(30,31)19-3-1-2-15(10-19)21(24,25)26/h1-3,8-11,18,20,27H,4-7,12-13H2/t18-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 508.39 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89466311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).