N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide

C14H18FN3O3S — CID 120658943

IUPACN-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)cc1C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H18FN3O3S/c1-22(20,21)17-13-3-2-11(15)4-12(13)14(19)18-7-9-5-16-6-10(9)8-18/h2-4,9-10,16-17H,5-8H2,1H3/t9-,10+
InChIKeySEIOENSAUYDJDP-AOOOYVTPSA-N
MW327.38 g/mol
LogP0.49
Rot. Bonds3

About N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide

N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide (PubChem CID 120658943) has the molecular formula C14H18FN3O3S and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide
PubChem CID120658943
Molecular FormulaC14H18FN3O3S
Molecular Weight327.38 g/mol
Exact Mass327.11
IUPAC NameN-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(F)cc1C(=O)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C14H18FN3O3S/c1-22(20,21)17-13-3-2-11(15)4-12(13)14(19)18-7-9-5-16-6-10(9)8-18/h2-4,9-10,16-17H,5-8H2,1H3/t9-,10+
InChIKeySEIOENSAUYDJDP-AOOOYVTPSA-N
XLogP0.49
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide with MolForge

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Related Compounds

N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide
CID 120659577
N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methanesulfonamide;hydrochloride
CID 120659023
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
N-[2-[4-(ethylaminomethyl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;hydrochloride
CID 119644374
5-fluoro-2-(methanesulfonamido)-N-piperidin-3-ylbenzamide;hydrochloride
CID 119424450
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-fluorophenyl)methanone
CID 124514443
N-[3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]acetamide
CID 120655506
(3aS,7aS)-2-[5-fluoro-2-(methanesulfonamido)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627439
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 120658295
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone
CID 120657653
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359

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]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide (CID 120658943) is N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(F)cc1C(=O)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide?
The InChIKey is SEIOENSAUYDJDP-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H18FN3O3S/c1-22(20,21)17-13-3-2-11(15)4-12(13)14(19)18-7-9-5-16-6-10(9)8-18/h2-4,9-10,16-17H,5-8H2,1H3/t9-,10+.
What are the key properties of N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide?
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide has a molecular weight of 327.38 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 120658943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).