3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride

C33H31ClN2O5S — CID 87330415

IUPAC3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1Nc1cc(Oc2ccc(C(C)(C)C)cc2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C33H31ClN2O5S/c1-17-15-18(2)32(42(34,39)40)19(3)29(17)36-24-16-25(41-21-13-11-20(12-14-21)33(4,5)6)28(35)27-26(24)30(37)22-9-7-8-10-23(22)31(27)38/h7-16,36H,35H2,1-6H3
InChIKeyCVLFMFXFLTYOJT-UHFFFAOYSA-N
MW603.14 g/mol
LogP7.73
Rot. Bonds5

About 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride

3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride (PubChem CID 87330415) has the molecular formula C33H31ClN2O5S and a molecular weight of 603.14 g/mol. Its IUPAC name is 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride
PubChem CID87330415
Molecular FormulaC33H31ClN2O5S
Molecular Weight603.14 g/mol
Exact Mass602.16
IUPAC Name3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride
SMILESCc1cc(C)c(S(=O)(=O)Cl)c(C)c1Nc1cc(Oc2ccc(C(C)(C)C)cc2)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C33H31ClN2O5S/c1-17-15-18(2)32(42(34,39)40)19(3)29(17)36-24-16-25(41-21-13-11-20(12-14-21)33(4,5)6)28(35)27-26(24)30(37)22-9-7-8-10-23(22)31(27)38/h7-16,36H,35H2,1-6H3
InChIKeyCVLFMFXFLTYOJT-UHFFFAOYSA-N
XLogP7.73
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride?
The IUPAC name of 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride (CID 87330415) is 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride.
What is the SMILES notation for 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride?
The canonical SMILES for 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride is Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1Nc1cc(Oc2ccc(C(C)(C)C)cc2)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride?
The InChIKey is CVLFMFXFLTYOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN2O5S/c1-17-15-18(2)32(42(34,39)40)19(3)29(17)36-24-16-25(41-21-13-11-20(12-14-21)33(4,5)6)28(35)27-26(24)30(37)22-9-7-8-10-23(22)31(27)38/h7-16,36H,35H2,1-6H3.
What are the key properties of 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride?
3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride has a molecular weight of 603.14 g/mol, XLogP of 7.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(4-tert-butylphenoxy)-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonyl chloride is sourced from PubChem (CID 87330415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).