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

C15H21N3O3S — CID 120659577

IUPACN-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C15H21N3O3S/c1-10-3-4-14(17-22(2,20)21)13(5-10)15(19)18-8-11-6-16-7-12(11)9-18/h3-5,11-12,16-17H,6-9H2,1-2H3/t11-,12+
InChIKeyJIVAHMJWQGIIGW-TXEJJXNPSA-N
MW323.42 g/mol
LogP0.66
Rot. Bonds3

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

N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide (PubChem CID 120659577) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide
PubChem CID120659577
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC NameN-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide
SMILESCc1ccc(NS(C)(=O)=O)c(C(=O)N2C[C@H]3CNC[C@H]3C2)c1
InChIInChI=1S/C15H21N3O3S/c1-10-3-4-14(17-22(2,20)21)13(5-10)15(19)18-8-11-6-16-7-12(11)9-18/h3-5,11-12,16-17H,6-9H2,1-2H3/t11-,12+
InChIKeyJIVAHMJWQGIIGW-TXEJJXNPSA-N
XLogP0.66
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-fluorophenyl]methanesulfonamide
CID 120658943
N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methanesulfonamide;hydrochloride
CID 120659023
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-5-methylphenyl)methanone
CID 120657326
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 66212578
N-[2-[4-(aminomethyl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 119422947
N-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 119621812
6-[2-(methanesulfonamido)-5-methylbenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175296
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-fluoro-2-methylphenyl)methanone
CID 66211217
[(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
3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 120655575
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 120656528

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide (CID 120659577) is N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide is Cc1ccc(NS(C)(=O)=O)c(C(=O)N2C[C@H]3CNC[C@H]3C2)c1.
What is the InChIKey of N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide?
The InChIKey is JIVAHMJWQGIIGW-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-10-3-4-14(17-22(2,20)21)13(5-10)15(19)18-8-11-6-16-7-12(11)9-18/h3-5,11-12,16-17H,6-9H2,1-2H3/t11-,12+.
What are the key properties of N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide?
N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide has a molecular weight of 323.42 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-4-methylphenyl]methanesulfonamide is sourced from PubChem (CID 120659577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).