N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide

C18H27N3O5S — CID 120658682

IUPACN-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(=O)N2C[C@H]3CNC[C@H]3C2)cc1OCC
InChIInChI=1S/C18H27N3O5S/c1-3-25-16-6-5-15(7-17(16)26-4-2)27(23,24)20-10-18(22)21-11-13-8-19-9-14(13)12-21/h5-7,13-14,19-20H,3-4,8-12H2,1-2H3/t13-,14+
InChIKeyHXTFUOCTBSXXCL-OKILXGFUSA-N
MW397.50 g/mol
LogP0.44
Rot. Bonds8

About N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide

N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide (PubChem CID 120658682) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide
PubChem CID120658682
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC NameN-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCC(=O)N2C[C@H]3CNC[C@H]3C2)cc1OCC
InChIInChI=1S/C18H27N3O5S/c1-3-25-16-6-5-15(7-17(16)26-4-2)27(23,24)20-10-18(22)21-11-13-8-19-9-14(13)12-21/h5-7,13-14,19-20H,3-4,8-12H2,1-2H3/t13-,14+
InChIKeyHXTFUOCTBSXXCL-OKILXGFUSA-N
XLogP0.44
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide with MolForge

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Related Compounds

N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119409785
2-[(3,4-diethoxyphenyl)sulfonylamino]-N-piperidin-3-ylacetamide;hydrochloride
CID 119424877
N-(2-amino-2-methylpropyl)-2-[(3,4-diethoxyphenyl)sulfonylamino]acetamide
CID 119626393
N-[2-[2-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119631400
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide
CID 119466628
3,4-diethoxy-N-(3-hydroxybutyl)benzenesulfonamide
CID 64912288
N-(1-amino-2-methylpropan-2-yl)-2-[(3,4-diethoxyphenyl)sulfonylamino]acetamide
CID 119521854
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 120658921
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 120658920
N-(3-aminobutyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119972505
N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]-3,4-diethoxybenzenesulfonamide
CID 55521871
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3,4-dimethoxybenzenesulfonamide
CID 112991752

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide?
The IUPAC name of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide (CID 120658682) is N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide?
The canonical SMILES for N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCC(=O)N2C[C@H]3CNC[C@H]3C2)cc1OCC.
What is the InChIKey of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide?
The InChIKey is HXTFUOCTBSXXCL-OKILXGFUSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-25-16-6-5-15(7-17(16)26-4-2)27(23,24)20-10-18(22)21-11-13-8-19-9-14(13)12-21/h5-7,13-14,19-20H,3-4,8-12H2,1-2H3/t13-,14+.
What are the key properties of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide?
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3,4-diethoxybenzenesulfonamide is sourced from PubChem (CID 120658682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).