N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide

C19H23N3O4S — CID 129423737

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1
InChIInChI=1S/C19H23N3O4S/c1-11-5-4-6-15(12(11)2)21-27(24,25)13-7-8-16-14(9-13)18-17(19(23)26-16)20-10-22(18)3/h7-12,15,21H,4-6H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyPFDSVDDUBHMSPV-TYNCELHUSA-N
MW389.48 g/mol
LogP2.78
Rot. Bonds3

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide (PubChem CID 129423737) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide
PubChem CID129423737
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1
InChIInChI=1S/C19H23N3O4S/c1-11-5-4-6-15(12(11)2)21-27(24,25)13-7-8-16-14(9-13)18-17(19(23)26-16)20-10-22(18)3/h7-12,15,21H,4-6H2,1-3H3/t11-,12+,15-/m1/s1
InChIKeyPFDSVDDUBHMSPV-TYNCELHUSA-N
XLogP2.78
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide (CID 129423737) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide is C[C@H]1[C@H](C)CCC[C@H]1NS(=O)(=O)c1ccc2oc(=O)c3ncn(C)c3c2c1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide?
The InChIKey is PFDSVDDUBHMSPV-TYNCELHUSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-11-5-4-6-15(12(11)2)21-27(24,25)13-7-8-16-14(9-13)18-17(19(23)26-16)20-10-22(18)3/h7-12,15,21H,4-6H2,1-3H3/t11-,12+,15-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide has a molecular weight of 389.48 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-oxochromeno[3,4-d]imidazole-8-sulfonamide is sourced from PubChem (CID 129423737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).