4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide

C17H21N3O5S2 — CID 164617538

IUPAC4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
SMILESCOc1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C17H21N3O5S2/c1-25-16-6-2-14(3-7-16)12-19-10-11-26(21,22)20(13-19)15-4-8-17(9-5-15)27(18,23)24/h2-9H,10-13H2,1H3,(H2,18,23,24)
InChIKeyGGIBNQSJWFMOFW-UHFFFAOYSA-N
MW411.51 g/mol
LogP0.95
Rot. Bonds5

About 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide

4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide (PubChem CID 164617538) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
PubChem CID164617538
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Name4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
SMILESCOc1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1
InChIInChI=1S/C17H21N3O5S2/c1-25-16-6-2-14(3-7-16)12-19-10-11-26(21,22)20(13-19)15-4-8-17(9-5-15)27(18,23)24/h2-9H,10-13H2,1H3,(H2,18,23,24)
InChIKeyGGIBNQSJWFMOFW-UHFFFAOYSA-N
XLogP0.95
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide with MolForge

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Related Compounds

N-(4-methoxybenzyl)-1-((4-(2-oxopyrrolidin-1-yl)phenyl)sulfonyl)piperidine-4-carboxamide
CID 16422713
1-((2-Methoxy-5-methylphenyl)sulfonyl)-4-phenylpiperazine
CID 775526
4-[(4-Methoxybenzyl)amino]benzenesulfonamide
CID 834412
1-Benzylsulfonyl-4-(4-methoxyphenyl)piperazine
CID 895241
4-[(4-Ethoxybenzyl)amino]benzenesulfonamide
CID 935117
4-{[(4-Methoxybenzyl)carbamothioyl]amino}benzenesulfonamide
CID 1213470
1-[(2-Methoxyphenyl)methyl]-3-(4-sulfamoylphenyl)thiourea
CID 1214242
1-(2-Methoxy-5-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1242019
N-(4-{[(4-methoxybenzyl)amino]sulfonyl}phenyl)-1-piperidinecarboxamide
CID 6459052
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 16304876
4-[(4-Phenylmethoxyphenyl)methylamino]benzenesulfonamide
CID 49929067
4-methoxy-N-phenyl-N-[(4-piperidin-1-ylphenyl)methyl]benzenesulfonamide
CID 71624543

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide (CID 164617538) is 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide is COc1ccc(CN2CCS(=O)(=O)N(c3ccc(S(N)(=O)=O)cc3)C2)cc1.
What is the InChIKey of 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
The InChIKey is GGIBNQSJWFMOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-25-16-6-2-14(3-7-16)12-19-10-11-26(21,22)20(13-19)15-4-8-17(9-5-15)27(18,23)24/h2-9H,10-13H2,1H3,(H2,18,23,24).
What are the key properties of 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide?
4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide has a molecular weight of 411.51 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide is sourced from PubChem (CID 164617538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).