N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide

C16H23N3O4S — CID 137344283

IUPACN-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(C(=O)N2CC3CNCC3(CO)C2)cc1)S(C)(=O)=O
InChIInChI=1S/C16H23N3O4S/c1-18(24(2,22)23)14-5-3-12(4-6-14)15(21)19-8-13-7-17-9-16(13,10-19)11-20/h3-6,13,17,20H,7-11H2,1-2H3
InChIKeyUYWVRCVYFFQMOW-UHFFFAOYSA-N
MW353.44 g/mol
LogP-0.26
Rot. Bonds4

About N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide

N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 137344283) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide
PubChem CID137344283
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccc(C(=O)N2CC3CNCC3(CO)C2)cc1)S(C)(=O)=O
InChIInChI=1S/C16H23N3O4S/c1-18(24(2,22)23)14-5-3-12(4-6-14)15(21)19-8-13-7-17-9-16(13,10-19)11-20/h3-6,13,17,20H,7-11H2,1-2H3
InChIKeyUYWVRCVYFFQMOW-UHFFFAOYSA-N
XLogP-0.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepane-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 169412895
1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(1H-pyrazol-5-yl)ethanone
CID 137342524
N-benzyl-3a-(hydroxymethyl)-N-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-sulfonamide
CID 137337028
[(3aR,10aR)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-[4-(dimethylamino)phenyl]methanone
CID 133113493
methyl 6-[4-[methyl(methylsulfonyl)amino]benzoyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 162632182
4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-dimethylpiperidine-1-carboxamide;hydrochloride
CID 154917666
acetic acid;2-[2-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethoxy]benzamide
CID 171321470
3-[(3aS,6aS)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-1-(2,3-dihydro-1H-inden-4-yl)-4-methylpyridin-2-one
CID 172672864
N-(2,4-dichlorophenyl)-3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;hydrochloride
CID 154917416
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
N-[4-(4-formylpiperazine-1-carbonyl)phenyl]-N-methylethanesulfonamide
CID 21367512

Frequently Asked Questions

What is the IUPAC name of N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide (CID 137344283) is N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide is CN(c1ccc(C(=O)N2CC3CNCC3(CO)C2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is UYWVRCVYFFQMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-18(24(2,22)23)14-5-3-12(4-6-14)15(21)19-8-13-7-17-9-16(13,10-19)11-20/h3-6,13,17,20H,7-11H2,1-2H3.
What are the key properties of N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide?
N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 353.44 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 137344283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).