3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide

C20H21F2N3O3S — CID 46851140

IUPAC3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cccc(F)c2F)c1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C20H21F2N3O3S/c21-17-7-2-8-18(19(17)22)23-29(27,28)16-6-1-4-14(12-16)20(26)25-11-10-24-9-3-5-15(24)13-25/h1-2,4,6-8,12,15,23H,3,5,9-11,13H2/t15-/m0/s1
InChIKeyXKTRDYJWOIDEBL-HNNXBMFYSA-N
MW421.47 g/mol
LogP2.69
Rot. Bonds4

About 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide

3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide (PubChem CID 46851140) has the molecular formula C20H21F2N3O3S and a molecular weight of 421.47 g/mol. Its IUPAC name is 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide
PubChem CID46851140
Molecular FormulaC20H21F2N3O3S
Molecular Weight421.47 g/mol
Exact Mass421.13
IUPAC Name3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cccc(F)c2F)c1)N1CCN2CCC[C@H]2C1
InChIInChI=1S/C20H21F2N3O3S/c21-17-7-2-8-18(19(17)22)23-29(27,28)16-6-1-4-14(12-16)20(26)25-11-10-24-9-3-5-15(24)13-25/h1-2,4,6-8,12,15,23H,3,5,9-11,13H2/t15-/m0/s1
InChIKeyXKTRDYJWOIDEBL-HNNXBMFYSA-N
XLogP2.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,6-difluorophenyl)benzenesulfonamide
CID 46851142
3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 46850987
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-aminophenyl)methanone;dihydrochloride
CID 119881540
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 119484922
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906
3-acetyl-N-(2,3-difluorophenyl)benzenesulfonamide
CID 51089499
N,N-diethyl-3-(3-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559058
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-[3-[dimethylidene-[4-(trifluoromethyl)anilino]-λ6-sulfanyl]phenyl]methanone
CID 142385644
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
N-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 56544059
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
(3-fluorophenyl)-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95333696

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide?
The IUPAC name of 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide (CID 46851140) is 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2cccc(F)c2F)c1)N1CCN2CCC[C@H]2C1.
What is the InChIKey of 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide?
The InChIKey is XKTRDYJWOIDEBL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21F2N3O3S/c21-17-7-2-8-18(19(17)22)23-29(27,28)16-6-1-4-14(12-16)20(26)25-11-10-24-9-3-5-15(24)13-25/h1-2,4,6-8,12,15,23H,3,5,9-11,13H2/t15-/m0/s1.
What are the key properties of 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide?
3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide has a molecular weight of 421.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide is sourced from PubChem (CID 46851140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).