4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide

C20H31N3O4S2 — CID 23856941

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C20H31N3O4S2/c1-21(17-6-3-2-4-7-17)28(24,25)19-9-11-20(12-10-19)29(26,27)23-15-14-22-13-5-8-18(22)16-23/h9-12,17-18H,2-8,13-16H2,1H3
InChIKeyLOFRBKIGABVNRR-UHFFFAOYSA-N
MW441.62 g/mol
LogP2.11
Rot. Bonds5

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide (PubChem CID 23856941) has the molecular formula C20H31N3O4S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide
PubChem CID23856941
Molecular FormulaC20H31N3O4S2
Molecular Weight441.62 g/mol
Exact Mass441.18
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1
InChIInChI=1S/C20H31N3O4S2/c1-21(17-6-3-2-4-7-17)28(24,25)19-9-11-20(12-10-19)29(26,27)23-15-14-22-13-5-8-18(22)16-23/h9-12,17-18H,2-8,13-16H2,1H3
InChIKeyLOFRBKIGABVNRR-UHFFFAOYSA-N
XLogP2.11
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide with MolForge

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Related Compounds

4-(4-cyclohexylpiperazin-1-yl)sulfonyl-N,N-dimethylbenzenesulfonamide
CID 1168545
2-(benzenesulfonyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 6465871
(8aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 141356406
N-cyclohexyl-4-(4-cyclopentylpiperazine-1-carbonyl)-N-methylbenzenesulfonamide
CID 55584050
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-1H-pyridin-2-one
CID 54877089
1-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]piperidine
CID 63169006
4-amino-N-(1-cyclopropylpiperidin-3-yl)-N-methylbenzenesulfonamide
CID 89384947
[5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-2-fluorophenyl]methanol
CID 79935533
1-cyclohexyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 3540501
(9aS)-2-(4-methyl-3-nitrophenyl)sulfonyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124741828
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 79920449
4-bromo-N-cyclopentyl-N-methylbenzenesulfonamide
CID 28632510

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide (CID 23856941) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN3CCCC3C2)cc1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide?
The InChIKey is LOFRBKIGABVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S2/c1-21(17-6-3-2-4-7-17)28(24,25)19-9-11-20(12-10-19)29(26,27)23-15-14-22-13-5-8-18(22)16-23/h9-12,17-18H,2-8,13-16H2,1H3.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide has a molecular weight of 441.62 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl)-N-cyclohexyl-N-methylbenzenesulfonamide is sourced from PubChem (CID 23856941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).