N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride

C16H24ClN3O3S — CID 120659487

IUPACN-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)NCc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-2-23(21,22)18-7-12-3-5-13(6-4-12)16(20)19-10-14-8-17-9-15(14)11-19;/h3-6,14-15,17-18H,2,7-11H2,1H3;1H/t14-,15+;
InChIKeyHBZCTLJRLICDLL-KBGJBQQCSA-N
MW373.91 g/mol
LogP0.84
Rot. Bonds5

About N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride

N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride (PubChem CID 120659487) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride
PubChem CID120659487
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC NameN-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride
SMILESCCS(=O)(=O)NCc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C16H23N3O3S.ClH/c1-2-23(21,22)18-7-12-3-5-13(6-4-12)16(20)19-10-14-8-17-9-15(14)11-19;/h3-6,14-15,17-18H,2,7-11H2,1H3;1H/t14-,15+;
InChIKeyHBZCTLJRLICDLL-KBGJBQQCSA-N
XLogP0.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride with MolForge

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Related Compounds

N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 120655760
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120656789
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride
CID 120659961
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(difluoromethylsulfonylmethyl)phenyl]methanone
CID 120655515
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,2-difluoroethyl)benzenesulfonamide;hydrochloride
CID 154896291
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(3-hydroxypropyl)benzenesulfonamide;hydrochloride
CID 154897597
N-[[4-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]methyl]ethanesulfonamide
CID 119595265
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 120659862
4-[(ethylsulfonylamino)methyl]-N-piperidin-4-yl-N-propylbenzamide;hydrochloride
CID 119825087
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[ethyl(propyl)amino]phenyl]methanone
CID 120656272
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(1,3-dithiolan-2-yl)phenyl]methanone
CID 120658067

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride?
The IUPAC name of N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride (CID 120659487) is N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride.
What is the SMILES notation for N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride?
The canonical SMILES for N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride is CCS(=O)(=O)NCc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl.
What is the InChIKey of N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride?
The InChIKey is HBZCTLJRLICDLL-KBGJBQQCSA-N. The full InChI is InChI=1S/C16H23N3O3S.ClH/c1-2-23(21,22)18-7-12-3-5-13(6-4-12)16(20)19-10-14-8-17-9-15(14)11-19;/h3-6,14-15,17-18H,2,7-11H2,1H3;1H/t14-,15+;.
What are the key properties of N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride?
N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride has a molecular weight of 373.91 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]ethanesulfonamide;hydrochloride is sourced from PubChem (CID 120659487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).