4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide

C21H26N2O3S2 — CID 1431141

IUPAC4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26N2O3S2/c1-21(2,3)16-10-12-17(13-11-16)28(24,25)23(20-22-14-7-15-27-20)18-8-5-6-9-19(18)26-4/h5-6,8-13H,7,14-15H2,1-4H3
InChIKeyKVBOLEVPXWKPPW-UHFFFAOYSA-N
MW418.58 g/mol
LogP4.68
Rot. Bonds4

About 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide

4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 1431141) has the molecular formula C21H26N2O3S2 and a molecular weight of 418.58 g/mol. Its IUPAC name is 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID1431141
Molecular FormulaC21H26N2O3S2
Molecular Weight418.58 g/mol
Exact Mass418.14
IUPAC Name4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C21H26N2O3S2/c1-21(2,3)16-10-12-17(13-11-16)28(24,25)23(20-22-14-7-15-27-20)18-8-5-6-9-19(18)26-4/h5-6,8-13H,7,14-15H2,1-4H3
InChIKeyKVBOLEVPXWKPPW-UHFFFAOYSA-N
XLogP4.68
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide (CID 1431141) is 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1N(C1=NCCCS1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is KVBOLEVPXWKPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S2/c1-21(2,3)16-10-12-17(13-11-16)28(24,25)23(20-22-14-7-15-27-20)18-8-5-6-9-19(18)26-4/h5-6,8-13H,7,14-15H2,1-4H3.
What are the key properties of 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide?
4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 418.58 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 1431141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).