N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane

C30H30Cl2N2O7S2 — CID 70106514

IUPACN-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane
SMILESCC.O=c1oc(CNS(=O)(=O)c2ccccc2)cc(O)c1C(c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1)C1CC1
InChIInChI=1S/C28H24Cl2N2O7S2.C2H6/c29-19-11-12-23(30)25(14-19)41(37,38)32-20-6-4-5-18(13-20)26(17-9-10-17)27-24(33)15-21(39-28(27)34)16-31-40(35,36)22-7-2-1-3-8-22;1-2/h1-8,11-15,17,26,31-33H,9-10,16H2;1-2H3
InChIKeyAJCDCUOMISJOHQ-UHFFFAOYSA-N
MW665.62 g/mol
LogP6.50
Rot. Bonds10

About N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane

N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane (PubChem CID 70106514) has the molecular formula C30H30Cl2N2O7S2 and a molecular weight of 665.62 g/mol. Its IUPAC name is N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane.

Molecular Properties

Compound NameN-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane
PubChem CID70106514
Molecular FormulaC30H30Cl2N2O7S2
Molecular Weight665.62 g/mol
Exact Mass664.09
IUPAC NameN-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane
SMILESCC.O=c1oc(CNS(=O)(=O)c2ccccc2)cc(O)c1C(c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1)C1CC1
InChIInChI=1S/C28H24Cl2N2O7S2.C2H6/c29-19-11-12-23(30)25(14-19)41(37,38)32-20-6-4-5-18(13-20)26(17-9-10-17)27-24(33)15-21(39-28(27)34)16-31-40(35,36)22-7-2-1-3-8-22;1-2/h1-8,11-15,17,26,31-33H,9-10,16H2;1-2H3
InChIKeyAJCDCUOMISJOHQ-UHFFFAOYSA-N
XLogP6.50
TPSA142.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.62
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane?
The IUPAC name of N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane (CID 70106514) is N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane.
What is the SMILES notation for N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane?
The canonical SMILES for N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane is CC.O=c1oc(CNS(=O)(=O)c2ccccc2)cc(O)c1C(c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1)C1CC1.
What is the InChIKey of N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane?
The InChIKey is AJCDCUOMISJOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O7S2.C2H6/c29-19-11-12-23(30)25(14-19)41(37,38)32-20-6-4-5-18(13-20)26(17-9-10-17)27-24(33)15-21(39-28(27)34)16-31-40(35,36)22-7-2-1-3-8-22;1-2/h1-8,11-15,17,26,31-33H,9-10,16H2;1-2H3.
What are the key properties of N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane?
N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane has a molecular weight of 665.62 g/mol, XLogP of 6.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane is sourced from PubChem (CID 70106514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).