N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide

C14H21FN2O5S2 — CID 135104921

IUPACN-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc1F
InChIInChI=1S/C14H21FN2O5S2/c1-10-4-5-12(6-13(10)15)24(20,21)16-14-8-22-7-11(14)9-23(18,19)17(2)3/h4-6,11,14,16H,7-9H2,1-3H3/t11-,14+/m0/s1
InChIKeyKCKWUUVGSOSHRT-SMDDNHRTSA-N
MW380.46 g/mol
LogP0.32
Rot. Bonds6

About N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide

N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide (PubChem CID 135104921) has the molecular formula C14H21FN2O5S2 and a molecular weight of 380.46 g/mol. Its IUPAC name is N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide
PubChem CID135104921
Molecular FormulaC14H21FN2O5S2
Molecular Weight380.46 g/mol
Exact Mass380.09
IUPAC NameN-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc1F
InChIInChI=1S/C14H21FN2O5S2/c1-10-4-5-12(6-13(10)15)24(20,21)16-14-8-22-7-11(14)9-23(18,19)17(2)3/h4-6,11,14,16H,7-9H2,1-3H3/t11-,14+/m0/s1
InChIKeyKCKWUUVGSOSHRT-SMDDNHRTSA-N
XLogP0.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluorobenzenesulfonamide
CID 135088272
4-chloro-N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]benzenesulfonamide
CID 135091810
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-methylbenzenesulfonamide
CID 135090049
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4-difluorobenzenesulfonamide
CID 135115370
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-4-fluoro-3-methylbenzamide
CID 135099590
1-[(3S,4R)-4-[(2-fluorophenyl)methylsulfonylamino]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 135109600
2-(2,5-dimethylphenyl)-N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]acetamide
CID 135094048
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4,5-trifluorobenzamide
CID 135094558
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2,4-difluorobenzamide
CID 135090773
N,N-dimethyl-1-[(3S,4R)-4-[(3-methylphenyl)methylsulfonylamino]oxolan-3-yl]methanesulfonamide
CID 135091024
N-[(3R,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-2-fluoro-3-methylbenzamide
CID 135091177
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-5-hydroxy-2-methylbenzamide
CID 135103380

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide (CID 135104921) is N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H]2COC[C@H]2CS(=O)(=O)N(C)C)cc1F.
What is the InChIKey of N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide?
The InChIKey is KCKWUUVGSOSHRT-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H21FN2O5S2/c1-10-4-5-12(6-13(10)15)24(20,21)16-14-8-22-7-11(14)9-23(18,19)17(2)3/h4-6,11,14,16H,7-9H2,1-3H3/t11-,14+/m0/s1.
What are the key properties of N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide?
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide has a molecular weight of 380.46 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-3-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 135104921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).