N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide

C15H19N3O4S — CID 17052499

IUPACN-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2C(=O)C3CCCN3C2=O)c1
InChIInChI=1S/C15H19N3O4S/c1-2-23(21,22)16-12-6-3-5-11(9-12)10-18-14(19)13-7-4-8-17(13)15(18)20/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3
InChIKeyGUDNOUOXAZZRJK-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.37
Rot. Bonds5

About N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide

N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide (PubChem CID 17052499) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide
PubChem CID17052499
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC NameN-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cccc(CN2C(=O)C3CCCN3C2=O)c1
InChIInChI=1S/C15H19N3O4S/c1-2-23(21,22)16-12-6-3-5-11(9-12)10-18-14(19)13-7-4-8-17(13)15(18)20/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3
InChIKeyGUDNOUOXAZZRJK-UHFFFAOYSA-N
XLogP1.37
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 42923851
N-[3-(thiomorpholin-4-ylmethyl)phenyl]ethanesulfonamide
CID 86803114
N-[3-[(5-oxopyrrolidin-2-yl)methyl]phenyl]ethanesulfonamide
CID 11289056
N-[3-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370990
(7aS)-2-[(3-methylquinoxalin-2-yl)methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 41104588
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
N-[3-[2-[cyclopropyl(methyl)amino]ethyl]phenyl]ethanesulfonamide
CID 75510363
4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid
CID 167811363
N-[5-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17052516
(6aS)-5-[(3-methoxyphenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 16676400
2-[(3-bromophenyl)methyl]-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924290
3-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-propylbenzamide
CID 93061790

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide (CID 17052499) is N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cccc(CN2C(=O)C3CCCN3C2=O)c1.
What is the InChIKey of N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide?
The InChIKey is GUDNOUOXAZZRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-2-23(21,22)16-12-6-3-5-11(9-12)10-18-14(19)13-7-4-8-17(13)15(18)20/h3,5-6,9,13,16H,2,4,7-8,10H2,1H3.
What are the key properties of N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide?
N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide has a molecular weight of 337.40 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 17052499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).