4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide

C16H25NO3S2 — CID 90584402

IUPAC4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CCSC1
InChIInChI=1S/C16H25NO3S2/c1-15(2,3)13-5-7-14(8-6-13)22(18,19)17-11-16(20-4)9-10-21-12-16/h5-8,17H,9-12H2,1-4H3
InChIKeyNKXUNTMKBPPTHH-UHFFFAOYSA-N
MW343.51 g/mol
LogP2.78
Rot. Bonds5

About 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide

4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide (PubChem CID 90584402) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
PubChem CID90584402
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CCSC1
InChIInChI=1S/C16H25NO3S2/c1-15(2,3)13-5-7-14(8-6-13)22(18,19)17-11-16(20-4)9-10-21-12-16/h5-8,17H,9-12H2,1-4H3
InChIKeyNKXUNTMKBPPTHH-UHFFFAOYSA-N
XLogP2.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]benzoate
CID 97414750
methyl N-[4-[(3-methoxythiolan-3-yl)methylsulfamoyl]phenyl]carbamate
CID 72717990
3-chloro-4-methoxy-N-[[(3S)-3-methoxythiolan-3-yl]methyl]benzenesulfonamide
CID 97414736
5-fluoro-2-methoxy-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide
CID 90584395
5-ethyl-N-[[(3S)-3-methoxythiolan-3-yl]methyl]thiophene-2-sulfonamide
CID 97414702
N-[4-[[(3S)-3-methoxythiolan-3-yl]methylsulfamoyl]-3-methylphenyl]propanamide
CID 97414748
4-tert-butyl-N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]benzenesulfonamide
CID 42269363
N-[[(3R)-3-methoxythiolan-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 97414697
2-(4-methoxyphenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]ethanesulfonamide
CID 97414730
4-cyano-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 103990185
4-tert-butyl-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]benzenesulfonamide
CID 42269691
4-tert-butyl-N-ethylbenzenesulfonamide
CID 846956

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide (CID 90584402) is 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide is COC1(CNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CCSC1.
What is the InChIKey of 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is NKXUNTMKBPPTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-15(2,3)13-5-7-14(8-6-13)22(18,19)17-11-16(20-4)9-10-21-12-16/h5-8,17H,9-12H2,1-4H3.
What are the key properties of 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide?
4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 343.51 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3-methoxythiolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 90584402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).