2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide

C22H26N2O8S2 — CID 4568672

IUPAC2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide
SMILESCCC(CO)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)NC(CC)CO)cc1C2=O
InChIInChI=1S/C22H26N2O8S2/c1-3-13(11-25)23-33(29,30)15-5-7-17-19(9-15)21(27)18-8-6-16(10-20(18)22(17)28)34(31,32)24-14(4-2)12-26/h5-10,13-14,23-26H,3-4,11-12H2,1-2H3
InChIKeySQQGZAWQHKPELJ-UHFFFAOYSA-N
MW510.59 g/mol
LogP0.56
Rot. Bonds10

About 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide

2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide (PubChem CID 4568672) has the molecular formula C22H26N2O8S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide.

Molecular Properties

Compound Name2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide
PubChem CID4568672
Molecular FormulaC22H26N2O8S2
Molecular Weight510.59 g/mol
Exact Mass510.11
IUPAC Name2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide
SMILESCCC(CO)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)NC(CC)CO)cc1C2=O
InChIInChI=1S/C22H26N2O8S2/c1-3-13(11-25)23-33(29,30)15-5-7-17-19(9-15)21(27)18-8-6-16(10-20(18)22(17)28)34(31,32)24-14(4-2)12-26/h5-10,13-14,23-26H,3-4,11-12H2,1-2H3
InChIKeySQQGZAWQHKPELJ-UHFFFAOYSA-N
XLogP0.56
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-1-hydroxybutan-2-yl]-3,4-dimethoxybenzenesulfonamide
CID 51697625
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
4-ethyl-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 67276511
3,4-diethoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501581
N-[(2S)-1-hydroxybutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 104981860
2-[[7-(1-carboxypropylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]butanoic acid
CID 3110544
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507
5-[[(2R)-1-hydroxybutan-2-yl]sulfamoyl]-2-methylbenzoic acid
CID 107216134
N-(1-hydroxybutan-2-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 43501667
N-[(2S)-1-hydroxybutan-2-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 104981893
4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501748
N-[(2S)-1-hydroxybutan-2-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 104981895

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide?
The IUPAC name of 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide (CID 4568672) is 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide.
What is the SMILES notation for 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide?
The canonical SMILES for 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide is CCC(CO)NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccc(S(=O)(=O)NC(CC)CO)cc1C2=O.
What is the InChIKey of 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide?
The InChIKey is SQQGZAWQHKPELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8S2/c1-3-13(11-25)23-33(29,30)15-5-7-17-19(9-15)21(27)18-8-6-16(10-20(18)22(17)28)34(31,32)24-14(4-2)12-26/h5-10,13-14,23-26H,3-4,11-12H2,1-2H3.
What are the key properties of 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide?
2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide has a molecular weight of 510.59 g/mol, XLogP of 0.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide is sourced from PubChem (CID 4568672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).