5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C21H20N4O3S — CID 1083225

IUPAC5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1[C@@H](C)CC
InChIInChI=1S/C21H20N4O3S/c1-3-14(2)25-19(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(25)23-18-11-7-8-12-24(18)21(16)26/h4-14,22H,3H2,1-2H3/b22-19-/t14-/m0/s1
InChIKeyNKXBQBNUZDGBIQ-RPIBDXEDSA-N
MW408.48 g/mol
LogP2.93
Rot. Bonds4

About 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 1083225) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1083225
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC Name5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1/c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1[C@@H](C)CC
InChIInChI=1S/C21H20N4O3S/c1-3-14(2)25-19(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(25)23-18-11-7-8-12-24(18)21(16)26/h4-14,22H,3H2,1-2H3/b22-19-/t14-/m0/s1
InChIKeyNKXBQBNUZDGBIQ-RPIBDXEDSA-N
XLogP2.93
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(benzenesulfonyl)-7-butan-2-yl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3153554
7-butan-2-yl-6-imino-11-methyl-5-(4-methylphenyl)sulfonyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3305782
5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 98162451
7-ethyl-5-(4-fluorophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 664737
5-(4-chlorophenyl)sulfonyl-6-imino-7-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 664832
5-(4-chlorophenyl)sulfonyl-7-hexyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3368680
7-butan-2-yl-6-imino-2-oxo-N-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151505
5-(4-chlorophenyl)sulfonyl-7-(3-ethoxypropyl)-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 2940345
7-ethyl-6-imino-2-oxo-N-[(1R)-1-phenylethyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077484
7-benzyl-5-(4-fluorophenyl)sulfonyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
CID 3727688
ethyl 7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 651615
N-benzyl-7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 1077473

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1083225) is 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1/c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1[C@@H](C)CC.
What is the InChIKey of 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is NKXBQBNUZDGBIQ-RPIBDXEDSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-3-14(2)25-19(22)17(29(27,28)15-9-5-4-6-10-15)13-16-20(25)23-18-11-7-8-12-24(18)21(16)26/h4-14,22H,3H2,1-2H3/b22-19-/t14-/m0/s1.
What are the key properties of 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 408.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-7-[(2S)-butan-2-yl]-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 1083225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).