N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide

C30H29FN2O7S2 — CID 54737596

IUPACN-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCN(Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)c(=O)o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29FN2O7S2/c1-2-33(42(38,39)26-9-4-3-5-10-26)19-24-18-27(34)29(30(35)40-24)28(20-11-12-20)21-7-6-8-23(17-21)32-41(36,37)25-15-13-22(31)14-16-25/h3-10,13-18,20,28,32,34H,2,11-12,19H2,1H3
InChIKeyKKOAPCJSXLZPJN-UHFFFAOYSA-N
MW612.70 g/mol
LogP5.04
Rot. Bonds11

About N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide

N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 54737596) has the molecular formula C30H29FN2O7S2 and a molecular weight of 612.70 g/mol. Its IUPAC name is N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID54737596
Molecular FormulaC30H29FN2O7S2
Molecular Weight612.70 g/mol
Exact Mass612.14
IUPAC NameN-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCCN(Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)c(=O)o1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H29FN2O7S2/c1-2-33(42(38,39)26-9-4-3-5-10-26)19-24-18-27(34)29(30(35)40-24)28(20-11-12-20)21-7-6-8-23(17-21)32-41(36,37)25-15-13-22(31)14-16-25/h3-10,13-18,20,28,32,34H,2,11-12,19H2,1H3
InChIKeyKKOAPCJSXLZPJN-UHFFFAOYSA-N
XLogP5.04
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[[6-(benzenesulfonamidomethyl)-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-2,5-dichlorobenzenesulfonamide;ethane
CID 70106514
4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide
CID 54693185
N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2,5-dioxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-(dimethylamino)benzenesulfonamide
CID 70120747
N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(2-phenylbutyl)pyran-3-yl]methyl]phenyl]-1H-benzimidazole-2-sulfonamide
CID 70079777
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
N-[3-[cyclopropyl-(3-hydroxy-5-oxo-2-phenyl-2H-furan-4-yl)methyl]phenyl]-4-fluorobenzenesulfonamide
CID 54741126
2-[[8-[3-[5-[[3-(benzenesulfonamido)phenyl]-cyclopropylmethyl]-4-hydroxy-6-oxopyran-2-yl]propylamino]-8-oxooctanoyl]-methylamino]ethanesulfonic acid
CID 54726701
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
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-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-methoxybenzenesulfonamide
CID 54682802
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-[6-[2-(2-ethylphenyl)ethyl]-4-hydroxy-2-oxopyran-3-yl]methyl]phenyl]-7H-purine-6-sulfonamide
CID 67697721

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide (CID 54737596) is N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide is CCN(Cc1cc(O)c(C(c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C2CC2)c(=O)o1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is KKOAPCJSXLZPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O7S2/c1-2-33(42(38,39)26-9-4-3-5-10-26)19-24-18-27(34)29(30(35)40-24)28(20-11-12-20)21-7-6-8-23(17-21)32-41(36,37)25-15-13-22(31)14-16-25/h3-10,13-18,20,28,32,34H,2,11-12,19H2,1H3.
What are the key properties of N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide?
N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 612.70 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[[benzenesulfonyl(ethyl)amino]methyl]-4-hydroxy-2-oxopyran-3-yl]-cyclopropylmethyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 54737596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).