N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide

C32H35N3O8S2 — CID 70120747

IUPACN-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide
SMILESCCN(CC1OC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N(C)C)cc3)c2)C2CC2)=C(O)C1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H35N3O8S2/c1-4-35(45(41,42)26-11-6-5-7-12-26)20-27-30(36)31(37)29(32(38)43-27)28(21-13-14-21)22-9-8-10-23(19-22)33-44(39,40)25-17-15-24(16-18-25)34(2)3/h5-12,15-19,21,27-28,33,37H,4,13-14,20H2,1-3H3
InChIKeyPRZCRRUPGAHYNW-UHFFFAOYSA-N
MW653.78 g/mol
LogP4.06
Rot. Bonds12

About N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide

N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide (PubChem CID 70120747) has the molecular formula C32H35N3O8S2 and a molecular weight of 653.78 g/mol. Its IUPAC name is N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide
PubChem CID70120747
Molecular FormulaC32H35N3O8S2
Molecular Weight653.78 g/mol
Exact Mass653.19
IUPAC NameN-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide
SMILESCCN(CC1OC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N(C)C)cc3)c2)C2CC2)=C(O)C1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H35N3O8S2/c1-4-35(45(41,42)26-11-6-5-7-12-26)20-27-30(36)31(37)29(32(38)43-27)28(21-13-14-21)22-9-8-10-23(19-22)33-44(39,40)25-17-15-24(16-18-25)34(2)3/h5-12,15-19,21,27-28,33,37H,4,13-14,20H2,1-3H3
InChIKeyPRZCRRUPGAHYNW-UHFFFAOYSA-N
XLogP4.06
TPSA150.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.78
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide
CID 54737596
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(dimethylamino)benzenesulfonamide
CID 54688956
N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
CID 54741126
4-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54724864
4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide
CID 54693185
3-(benzenesulfonamido)-N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 70200888
3-(benzenesulfonamido)-N-(1-cyclopropylethyl)-N-methylbenzamide
CID 24658427
N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane
CID 70106514
N-[3-(1-hydroxypropyl)phenyl]benzenesulfonamide
CID 174636480
N-[3-[cyclopropyl-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)methyl]phenyl]-4-methylbenzenesulfonamide
CID 70199804
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-methoxybenzenesulfonamide
CID 54682802
4-bromo-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
CID 54682809

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide?
The IUPAC name of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide (CID 70120747) is N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide.
What is the SMILES notation for N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide?
The canonical SMILES for N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide is CCN(CC1OC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N(C)C)cc3)c2)C2CC2)=C(O)C1=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide?
The InChIKey is PRZCRRUPGAHYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O8S2/c1-4-35(45(41,42)26-11-6-5-7-12-26)20-27-30(36)31(37)29(32(38)43-27)28(21-13-14-21)22-9-8-10-23(19-22)33-44(39,40)25-17-15-24(16-18-25)34(2)3/h5-12,15-19,21,27-28,33,37H,4,13-14,20H2,1-3H3.
What are the key properties of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide?
N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide has a molecular weight of 653.78 g/mol, XLogP of 4.06, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide is sourced from PubChem (CID 70120747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).