1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione

C32H30N2O4S — CID 58616267

IUPAC1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione
SMILESCCC(CC(C)c1ccccc1)S(=O)(=O)c1cccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C32H30N2O4S/c1-3-23(18-20(2)21-10-5-4-6-11-21)39(37,38)24-13-9-12-22(19-24)34-28-17-16-27(33)29-30(28)32(36)26-15-8-7-14-25(26)31(29)35/h4-17,19-20,23,34H,3,18,33H2,1-2H3
InChIKeyHAEMCDHEOSORSR-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.53
Rot. Bonds8

About 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione

1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione (PubChem CID 58616267) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione
PubChem CID58616267
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Name1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione
SMILESCCC(CC(C)c1ccccc1)S(=O)(=O)c1cccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C32H30N2O4S/c1-3-23(18-20(2)21-10-5-4-6-11-21)39(37,38)24-13-9-12-22(19-24)34-28-17-16-27(33)29-30(28)32(36)26-15-8-7-14-25(26)31(29)35/h4-17,19-20,23,34H,3,18,33H2,1-2H3
InChIKeyHAEMCDHEOSORSR-UHFFFAOYSA-N
XLogP6.53
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

1-amino-4-anilinoanthracene-9,10-dione
CID 20419
CID 157497888
CID 157497888
1-amino-4-(naphthalen-2-ylamino)anthracene-9,10-dione
CID 13162753
1-amino-4-(2,4-dimethylanilino)anthracene-9,10-dione
CID 12609645
N-(4-amino-9,10-dioxoanthracen-1-yl)methanesulfonamide
CID 139789292
1-amino-4-[4-(2-hydroxyethyl)anilino]anthracene-9,10-dione
CID 142876904
N-[3-(1-hydroxypropyl)phenyl]benzenesulfonamide
CID 174636480
1-[(5-amino-9,10-dioxoanthracen-1-yl)amino]-4-[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
CID 6165091
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
1,4-dianilino-6-hydroxyanthracene-9,10-dione
CID 86048148
N-(4-anilino-9,10-dioxoanthracen-1-yl)acetamide
CID 5166275
CID 71308378
CID 71308378

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione?
The IUPAC name of 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione (CID 58616267) is 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione is CCC(CC(C)c1ccccc1)S(=O)(=O)c1cccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione?
The InChIKey is HAEMCDHEOSORSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-3-23(18-20(2)21-10-5-4-6-11-21)39(37,38)24-13-9-12-22(19-24)34-28-17-16-27(33)29-30(28)32(36)26-15-8-7-14-25(26)31(29)35/h4-17,19-20,23,34H,3,18,33H2,1-2H3.
What are the key properties of 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione?
1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione has a molecular weight of 538.67 g/mol, XLogP of 6.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-(5-phenylhexan-3-ylsulfonyl)anilino]anthracene-9,10-dione is sourced from PubChem (CID 58616267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).