4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide

C16H17NO5S2 — CID 94664257

IUPAC4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
SMILESC=CCOc1cccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H17NO5S2/c1-3-11-22-14-6-4-5-13(12-14)17-24(20,21)16-9-7-15(8-10-16)23(2,18)19/h3-10,12,17H,1,11H2,2H3
InChIKeyRKXSBSMAFKVERP-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.46
Rot. Bonds7

About 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide

4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide (PubChem CID 94664257) has the molecular formula C16H17NO5S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
PubChem CID94664257
Molecular FormulaC16H17NO5S2
Molecular Weight367.45 g/mol
Exact Mass367.05
IUPAC Name4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
SMILESC=CCOc1cccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C16H17NO5S2/c1-3-11-22-14-6-4-5-13(12-14)17-24(20,21)16-9-7-15(8-10-16)23(2,18)19/h3-10,12,17H,1,11H2,2H3
InChIKeyRKXSBSMAFKVERP-UHFFFAOYSA-N
XLogP2.46
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-methyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 100691508
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-(3-prop-2-enoxyphenyl)benzenesulfonamide
CID 100608324
N-(4-ethoxyphenyl)-4-prop-2-enoxybenzenesulfonamide
CID 141457924
N-[3-(2-aminoethoxy)phenyl]-4-fluorobenzenesulfonamide
CID 28755040
4-(methanesulfonamido)-N-(3-prop-2-enoxyphenyl)benzamide
CID 6459135
4-(benzenesulfonamido)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6040213
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
N-[3-(cyanomethoxy)phenyl]benzenesulfonamide
CID 43369723
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772
2-methoxy-N-[3-[(4-methylsulfonylphenyl)sulfonylamino]phenyl]acetamide
CID 25335006
4-methyl-N-(3-phenoxyphenyl)benzenesulfonamide
CID 169370090
1-(3-cyanophenyl)-N-(3-prop-2-enoxyphenyl)methanesulfonamide
CID 84598578

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide (CID 94664257) is 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide is C=CCOc1cccc(NS(=O)(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide?
The InChIKey is RKXSBSMAFKVERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S2/c1-3-11-22-14-6-4-5-13(12-14)17-24(20,21)16-9-7-15(8-10-16)23(2,18)19/h3-10,12,17H,1,11H2,2H3.
What are the key properties of 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide?
4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide has a molecular weight of 367.45 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(3-prop-2-enoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 94664257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).