N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide

C13H21NO4S2 — CID 139012579

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2(O)CCOCC2)sc1C
InChIInChI=1S/C13H21NO4S2/c1-10-8-12(19-11(10)2)20(16,17)14(3)9-13(15)4-6-18-7-5-13/h8,15H,4-7,9H2,1-3H3
InChIKeyRKDKYRRBTHAOBU-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.53
Rot. Bonds4

About N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide

N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide (PubChem CID 139012579) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide
PubChem CID139012579
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2(O)CCOCC2)sc1C
InChIInChI=1S/C13H21NO4S2/c1-10-8-12(19-11(10)2)20(16,17)14(3)9-13(15)4-6-18-7-5-13/h8,15H,4-7,9H2,1-3H3
InChIKeyRKDKYRRBTHAOBU-UHFFFAOYSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethylbenzenesulfonamide
CID 114951847
5-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]thiophene-2-carboxylic acid
CID 114948669
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951868
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951833
4-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylbenzenesulfonamide
CID 114951831
2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide
CID 114947189
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-(methylamino)benzenesulfonamide
CID 114953048
N-[(3S)-3-cyanooxolan-3-yl]-N,4,5-trimethylthiophene-2-sulfonamide
CID 99624673
5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpyridine-3-sulfonamide
CID 114951778
4-[(4-hydroxyoxan-4-yl)methyl-methylsulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 114948672
N-[(4-hydroxyoxan-4-yl)methyl]-N,1-dimethylpyrazole-4-sulfonamide
CID 114951826
N-[(1-hydroxycyclopentyl)methyl]-N,2-dimethyl-1,3-thiazole-5-sulfonamide
CID 103871344

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide (CID 139012579) is N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide is Cc1cc(S(=O)(=O)N(C)CC2(O)CCOCC2)sc1C.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide?
The InChIKey is RKDKYRRBTHAOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4S2/c1-10-8-12(19-11(10)2)20(16,17)14(3)9-13(15)4-6-18-7-5-13/h8,15H,4-7,9H2,1-3H3.
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide?
N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide has a molecular weight of 319.45 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-N,4,5-trimethylthiophene-2-sulfonamide is sourced from PubChem (CID 139012579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).