N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide

C17H18ClNO2S2 — CID 100517814

IUPACN-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18ClNO2S2/c1-4-11-19(17-12-14(18)6-5-13(17)2)23(20,21)16-9-7-15(22-3)8-10-16/h4-10,12H,1,11H2,2-3H3
InChIKeyNDVUTZQYSKMKBA-UHFFFAOYSA-N
MW367.92 g/mol
LogP4.75
Rot. Bonds6

About N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide

N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide (PubChem CID 100517814) has the molecular formula C17H18ClNO2S2 and a molecular weight of 367.92 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
PubChem CID100517814
Molecular FormulaC17H18ClNO2S2
Molecular Weight367.92 g/mol
Exact Mass367.05
IUPAC NameN-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C17H18ClNO2S2/c1-4-11-19(17-12-14(18)6-5-13(17)2)23(20,21)16-9-7-15(22-3)8-10-16/h4-10,12H,1,11H2,2-3H3
InChIKeyNDVUTZQYSKMKBA-UHFFFAOYSA-N
XLogP4.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dichlorophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517325
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517959
N-(2-ethylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100515606
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-prop-2-enylacetamide
CID 3138947
N-(2-methoxy-5-nitrophenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100518825
N-(4-chloro-2-methylphenyl)-3-nitro-N-prop-2-enylbenzenesulfonamide
CID 100522140
N-(3-chloro-4-methylphenyl)-N-ethyl-4-methylsulfanylbenzenesulfonamide
CID 100517948
4-methylsulfanyl-N-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 100516677
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
CID 7454068
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(3-methylsulfanylphenyl)acetamide
CID 126032037
2,5-dichloro-N-(2,5-dichlorophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100507490
ethyl 2-(5-chloro-2-methoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 100517631

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide (CID 100517814) is N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide is C=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide?
The InChIKey is NDVUTZQYSKMKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S2/c1-4-11-19(17-12-14(18)6-5-13(17)2)23(20,21)16-9-7-15(22-3)8-10-16/h4-10,12H,1,11H2,2-3H3.
What are the key properties of N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide?
N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide has a molecular weight of 367.92 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100517814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).