butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)

C41H64ClN5O14S2 — CID 24848079

IUPACbutanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
SMILESCOCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O.O=C(O)CCC(=O)O
InChIInChI=1S/2C15H25NO3.C7H8ClN3O4S2.C4H6O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,10-11H,3H2,(H2,9,12,13);1-2H2,(H,5,6)(H,7,8)
InChIKeyCPDSLXSVRFUTBH-UHFFFAOYSA-N
MW950.57 g/mol
LogP2.81
Rot. Bonds22

About butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)

butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol) (PubChem CID 24848079) has the molecular formula C41H64ClN5O14S2 and a molecular weight of 950.57 g/mol. Its IUPAC name is butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol).

Molecular Properties

Compound Namebutanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
PubChem CID24848079
Molecular FormulaC41H64ClN5O14S2
Molecular Weight950.57 g/mol
Exact Mass949.36
IUPAC Namebutanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)
SMILESCOCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O.O=C(O)CCC(=O)O
InChIInChI=1S/2C15H25NO3.C7H8ClN3O4S2.C4H6O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,10-11H,3H2,(H2,9,12,13);1-2H2,(H,5,6)(H,7,8)
InChIKeyCPDSLXSVRFUTBH-UHFFFAOYSA-N
XLogP2.81
TPSA294.40 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.57
LogP ≤ 52.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol) with MolForge

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)?
The IUPAC name of butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol) (CID 24848079) is butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol).
What is the SMILES notation for butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)?
The canonical SMILES for butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol) is COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)?
The InChIKey is CPDSLXSVRFUTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H25NO3.C7H8ClN3O4S2.C4H6O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2,10-11H,3H2,(H2,9,12,13);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol)?
butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol) has a molecular weight of 950.57 g/mol, XLogP of 2.81, 22 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;6-chloro-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-sulfonamide;bis(1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol) is sourced from PubChem (CID 24848079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).