4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

C15H23NO3S — CID 836688

IUPAC4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H23NO3S/c1-15(2,3)12-6-8-14(9-7-12)20(17,18)16-11-13-5-4-10-19-13/h6-9,13,16H,4-5,10-11H2,1-3H3/t13-/m0/s1
InChIKeyKLTPWUDVZXHCCN-ZDUSSCGKSA-N
MW297.42 g/mol
LogP2.44
Rot. Bonds4

About 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide

4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 836688) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
PubChem CID836688
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1
InChIInChI=1S/C15H23NO3S/c1-15(2,3)12-6-8-14(9-7-12)20(17,18)16-11-13-5-4-10-19-13/h6-9,13,16H,4-5,10-11H2,1-3H3/t13-/m0/s1
InChIKeyKLTPWUDVZXHCCN-ZDUSSCGKSA-N
XLogP2.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylbutan-2-yl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 25041317
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-chloro-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 767831
4-N,4-N-dimethyl-1-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 25040936
4-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 2225767
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2939658
N-cyclopropyl-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 51163666
4-butyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 19682480
5-tert-butyl-2-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 850067
1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea
CID 9425907
4-(benzenesulfonamido)-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 1025633

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide (CID 836688) is 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is KLTPWUDVZXHCCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-15(2,3)12-6-8-14(9-7-12)20(17,18)16-11-13-5-4-10-19-13/h6-9,13,16H,4-5,10-11H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide?
4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 297.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 836688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).