(2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline

C34H36N2O4S — CID 46919014

IUPAC(2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2c3ccccc3C=C([N+](=O)[O-])[C@@H]2c2ccc3ccccc3c2)c(C(C)C)c1
InChIInChI=1S/C34H36N2O4S/c1-21(2)28-18-29(22(3)4)34(30(19-28)23(5)6)41(39,40)35-31-14-10-9-13-26(31)20-32(36(37)38)33(35)27-16-15-24-11-7-8-12-25(24)17-27/h7-23,33H,1-6H3/t33-/m0/s1
InChIKeyGTWPVIJEPZDQBL-XIFFEERXSA-N
MW568.74 g/mol
LogP8.78
Rot. Bonds7

About (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline

(2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline (PubChem CID 46919014) has the molecular formula C34H36N2O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline.

Molecular Properties

Compound Name(2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline
PubChem CID46919014
Molecular FormulaC34H36N2O4S
Molecular Weight568.74 g/mol
Exact Mass568.24
IUPAC Name(2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2c3ccccc3C=C([N+](=O)[O-])[C@@H]2c2ccc3ccccc3c2)c(C(C)C)c1
InChIInChI=1S/C34H36N2O4S/c1-21(2)28-18-29(22(3)4)34(30(19-28)23(5)6)41(39,40)35-31-14-10-9-13-26(31)20-32(36(37)38)33(35)27-16-15-24-11-7-8-12-25(24)17-27/h7-23,33H,1-6H3/t33-/m0/s1
InChIKeyGTWPVIJEPZDQBL-XIFFEERXSA-N
XLogP8.78
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline with MolForge

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Related Compounds

(4bS,9bS)-5,10-bis[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-4b,9b-dihydroindolo[3,2-b]indole
CID 101448498
(2R)-2-methyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2,3-dihydroindole
CID 27332586
3,12,21-tris[[2,4,6-tri(propan-2-yl)phenyl]sulfonyl]-3,12,21-triazatetracyclo[21.4.0.05,10.014,19]heptacosa-1(27),5,7,9,14,16,18,23,25-nonaene
CID 11007699
1-(2-methoxyphenyl)-4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine
CID 1049011
4-methylsulfonyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperidine
CID 90586582
1-nitro-3-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-triazole
CID 19818801
lithium 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 155386874
dicyclohexyl-[1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylbenzimidazol-2-yl]phosphane
CID 122440725
2,2-dimethyl-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonylaziridine
CID 25198448
2-(1-nitropropan-2-yl)naphthalene
CID 67238437
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
oxido-oxo-sulfanylidene-[2,4,6-tri(propan-2-yl)phenyl]-λ6-sulfane
CID 59594085

Frequently Asked Questions

What is the IUPAC name of (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline?
The IUPAC name of (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline (CID 46919014) is (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline.
What is the SMILES notation for (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline?
The canonical SMILES for (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2c3ccccc3C=C([N+](=O)[O-])[C@@H]2c2ccc3ccccc3c2)c(C(C)C)c1.
What is the InChIKey of (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline?
The InChIKey is GTWPVIJEPZDQBL-XIFFEERXSA-N. The full InChI is InChI=1S/C34H36N2O4S/c1-21(2)28-18-29(22(3)4)34(30(19-28)23(5)6)41(39,40)35-31-14-10-9-13-26(31)20-32(36(37)38)33(35)27-16-15-24-11-7-8-12-25(24)17-27/h7-23,33H,1-6H3/t33-/m0/s1.
What are the key properties of (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline?
(2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline has a molecular weight of 568.74 g/mol, XLogP of 8.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-naphthalen-2-yl-3-nitro-1-[2,4,6-tri(propan-2-yl)phenyl]sulfonyl-2H-quinoline is sourced from PubChem (CID 46919014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).