N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide

C18H25F2N3O5S — CID 125416986

IUPACN-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCC(=O)N1CCCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(F)cc3F)[C@H]2O)CC1
InChIInChI=1S/C18H25F2N3O5S/c1-12(24)23-6-2-5-22(7-8-23)10-16-18(25)15(11-28-16)21-29(26,27)17-4-3-13(19)9-14(17)20/h3-4,9,15-16,18,21,25H,2,5-8,10-11H2,1H3/t15-,16-,18+/m0/s1
InChIKeyJTLCQNOECDBRHX-XYJFISCASA-N
MW433.48 g/mol
LogP-0.07
Rot. Bonds5

About N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide

N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide (PubChem CID 125416986) has the molecular formula C18H25F2N3O5S and a molecular weight of 433.48 g/mol. Its IUPAC name is N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide
PubChem CID125416986
Molecular FormulaC18H25F2N3O5S
Molecular Weight433.48 g/mol
Exact Mass433.15
IUPAC NameN-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide
SMILESCC(=O)N1CCCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(F)cc3F)[C@H]2O)CC1
InChIInChI=1S/C18H25F2N3O5S/c1-12(24)23-6-2-5-22(7-8-23)10-16-18(25)15(11-28-16)21-29(26,27)17-4-3-13(19)9-14(17)20/h3-4,9,15-16,18,21,25H,2,5-8,10-11H2,1H3/t15-,16-,18+/m0/s1
InChIKeyJTLCQNOECDBRHX-XYJFISCASA-N
XLogP-0.07
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide with MolForge

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Related Compounds

N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
CID 125417921
N-[5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-3-fluorobenzamide
CID 163072842
N-(1-acetylpiperidin-4-yl)-2,4-difluorobenzenesulfonamide
CID 18141486
N-[4-hydroxy-5-(morpholin-4-ylmethyl)oxolan-3-yl]benzenesulfonamide
CID 162800033
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4-difluorobenzenesulfonamide
CID 135115370
N-[(3S,4R,5S)-5-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2-methoxyacetamide
CID 125417765
2-[(2,4-difluorophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 64818000
1-[4-[[4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]piperazin-1-yl]ethanone
CID 162800021
N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-2,4-difluorobenzenesulfonamide
CID 67182855
N-[4-(4-cyclopentylpiperazine-1-carbonyl)cyclohexyl]-2,4-difluorobenzenesulfonamide
CID 67392962
N-[2-(aminomethyl)cyclopentyl]-2,4-difluorobenzenesulfonamide
CID 62955173
N-[(3R,4R,5S)-5-(diethylaminomethyl)-4-hydroxyoxolan-3-yl]-3-fluorobenzenesulfonamide
CID 125416940

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide (CID 125416986) is N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide is CC(=O)N1CCCN(C[C@@H]2OC[C@H](NS(=O)(=O)c3ccc(F)cc3F)[C@H]2O)CC1.
What is the InChIKey of N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide?
The InChIKey is JTLCQNOECDBRHX-XYJFISCASA-N. The full InChI is InChI=1S/C18H25F2N3O5S/c1-12(24)23-6-2-5-22(7-8-23)10-16-18(25)15(11-28-16)21-29(26,27)17-4-3-13(19)9-14(17)20/h3-4,9,15-16,18,21,25H,2,5-8,10-11H2,1H3/t15-,16-,18+/m0/s1.
What are the key properties of N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide?
N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide has a molecular weight of 433.48 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5S)-5-[(4-acetyl-1,4-diazepan-1-yl)methyl]-4-hydroxyoxolan-3-yl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 125416986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).